# This file was automatically generated by SWIG (http://www.swig.org). # Version 3.0.12 # # Do not make changes to this file unless you know what you are doing--modify # the SWIG interface file instead. import sys if sys.platform.find("linux") != -1: dlflags = sys.getdlopenflags() import ctypes sys.setdlopenflags(dlflags | ctypes.RTLD_GLOBAL) from sys import version_info as _swig_python_version_info if _swig_python_version_info >= (3, 0, 0): new_instancemethod = lambda func, inst, cls: _openbabel.SWIG_PyInstanceMethod_New(func) else: from new import instancemethod as new_instancemethod if _swig_python_version_info >= (2, 7, 0): def swig_import_helper(): import importlib pkg = __name__.rpartition('.')[0] mname = '.'.join((pkg, '_openbabel')).lstrip('.') try: return importlib.import_module(mname) except ImportError: return importlib.import_module('_openbabel') _openbabel = swig_import_helper() del swig_import_helper elif _swig_python_version_info >= (2, 6, 0): def swig_import_helper(): from os.path import dirname import imp fp = None try: fp, pathname, description = imp.find_module('_openbabel', [dirname(__file__)]) except ImportError: import _openbabel return _openbabel try: _mod = imp.load_module('_openbabel', fp, pathname, description) finally: if fp is not None: fp.close() return _mod _openbabel = swig_import_helper() del swig_import_helper else: import _openbabel del _swig_python_version_info try: _swig_property = property except NameError: pass # Python < 2.2 doesn't have 'property'. try: import builtins as __builtin__ except ImportError: import __builtin__ def _swig_setattr_nondynamic(self, class_type, name, value, static=1): if (name == "thisown"): return self.this.own(value) if (name == "this"): if type(value).__name__ == 'SwigPyObject': self.__dict__[name] = value return method = class_type.__swig_setmethods__.get(name, None) if method: return method(self, value) if (not static): object.__setattr__(self, name, value) else: raise AttributeError("You cannot add attributes to %s" % self) def _swig_setattr(self, class_type, name, value): return _swig_setattr_nondynamic(self, class_type, name, value, 0) def _swig_getattr(self, class_type, name): if (name == "thisown"): return self.this.own() method = class_type.__swig_getmethods__.get(name, None) if method: return method(self) raise AttributeError("'%s' object has no attribute '%s'" % (class_type.__name__, name)) def _swig_repr(self): try: strthis = "proxy of " + self.this.__repr__() except __builtin__.Exception: strthis = "" return "<%s.%s; %s >" % (self.__class__.__module__, self.__class__.__name__, strthis,) def _swig_setattr_nondynamic_method(set): def set_attr(self, name, value): if (name == "thisown"): return self.this.own(value) if hasattr(self, name) or (name == "this"): set(self, name, value) else: raise AttributeError("You cannot add attributes to %s" % self) return set_attr if sys.platform.find("linux") != -1: sys.setdlopenflags(dlflags) class SwigPyIterator(object): thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag') def __init__(self, *args, **kwargs): raise AttributeError("No constructor defined - class is abstract") __repr__ = _swig_repr __swig_destroy__ = _openbabel.delete_SwigPyIterator def __iter__(self): return self SwigPyIterator.value = new_instancemethod(_openbabel.SwigPyIterator_value, None, SwigPyIterator) SwigPyIterator.incr = new_instancemethod(_openbabel.SwigPyIterator_incr, None, SwigPyIterator) SwigPyIterator.decr = new_instancemethod(_openbabel.SwigPyIterator_decr, None, SwigPyIterator) SwigPyIterator.distance = new_instancemethod(_openbabel.SwigPyIterator_distance, None, SwigPyIterator) SwigPyIterator.equal = new_instancemethod(_openbabel.SwigPyIterator_equal, None, SwigPyIterator) SwigPyIterator.copy = new_instancemethod(_openbabel.SwigPyIterator_copy, None, SwigPyIterator) SwigPyIterator.next = new_instancemethod(_openbabel.SwigPyIterator_next, None, SwigPyIterator) SwigPyIterator.__next__ = new_instancemethod(_openbabel.SwigPyIterator___next__, None, SwigPyIterator) SwigPyIterator.previous = new_instancemethod(_openbabel.SwigPyIterator_previous, None, SwigPyIterator) SwigPyIterator.advance = new_instancemethod(_openbabel.SwigPyIterator_advance, None, SwigPyIterator) SwigPyIterator.__eq__ = new_instancemethod(_openbabel.SwigPyIterator___eq__, None, SwigPyIterator) SwigPyIterator.__ne__ = new_instancemethod(_openbabel.SwigPyIterator___ne__, None, SwigPyIterator) SwigPyIterator.__iadd__ = new_instancemethod(_openbabel.SwigPyIterator___iadd__, None, SwigPyIterator) SwigPyIterator.__isub__ = new_instancemethod(_openbabel.SwigPyIterator___isub__, None, SwigPyIterator) SwigPyIterator.__add__ = new_instancemethod(_openbabel.SwigPyIterator___add__, None, SwigPyIterator) SwigPyIterator.__sub__ = new_instancemethod(_openbabel.SwigPyIterator___sub__, None, SwigPyIterator) SwigPyIterator_swigregister = _openbabel.SwigPyIterator_swigregister SwigPyIterator_swigregister(SwigPyIterator) class vectorInt(object): thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag') __repr__ = _swig_repr def __iter__(self): return self.iterator() def __init__(self, *args): _openbabel.vectorInt_swiginit(self, _openbabel.new_vectorInt(*args)) __swig_destroy__ = _openbabel.delete_vectorInt vectorInt.iterator = new_instancemethod(_openbabel.vectorInt_iterator, None, vectorInt) vectorInt.__nonzero__ = new_instancemethod(_openbabel.vectorInt___nonzero__, None, vectorInt) vectorInt.__bool__ = new_instancemethod(_openbabel.vectorInt___bool__, None, vectorInt) vectorInt.__len__ = new_instancemethod(_openbabel.vectorInt___len__, None, vectorInt) vectorInt.__getslice__ = new_instancemethod(_openbabel.vectorInt___getslice__, None, vectorInt) vectorInt.__setslice__ = new_instancemethod(_openbabel.vectorInt___setslice__, None, vectorInt) vectorInt.__delslice__ = new_instancemethod(_openbabel.vectorInt___delslice__, None, vectorInt) vectorInt.__delitem__ = new_instancemethod(_openbabel.vectorInt___delitem__, None, vectorInt) vectorInt.__getitem__ = new_instancemethod(_openbabel.vectorInt___getitem__, None, vectorInt) vectorInt.__setitem__ = new_instancemethod(_openbabel.vectorInt___setitem__, None, vectorInt) vectorInt.clear = new_instancemethod(_openbabel.vectorInt_clear, None, vectorInt) vectorInt_swigregister = _openbabel.vectorInt_swigregister vectorInt_swigregister(vectorInt) class vectorUnsignedInt(object): thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag') __repr__ = _swig_repr def __iter__(self): return self.iterator() def __init__(self, *args): _openbabel.vectorUnsignedInt_swiginit(self, _openbabel.new_vectorUnsignedInt(*args)) __swig_destroy__ = _openbabel.delete_vectorUnsignedInt vectorUnsignedInt.iterator = new_instancemethod(_openbabel.vectorUnsignedInt_iterator, None, vectorUnsignedInt) vectorUnsignedInt.__nonzero__ = new_instancemethod(_openbabel.vectorUnsignedInt___nonzero__, None, vectorUnsignedInt) vectorUnsignedInt.__bool__ = new_instancemethod(_openbabel.vectorUnsignedInt___bool__, None, vectorUnsignedInt) vectorUnsignedInt.__len__ = new_instancemethod(_openbabel.vectorUnsignedInt___len__, None, vectorUnsignedInt) vectorUnsignedInt.__getslice__ = new_instancemethod(_openbabel.vectorUnsignedInt___getslice__, None, vectorUnsignedInt) vectorUnsignedInt.__setslice__ = new_instancemethod(_openbabel.vectorUnsignedInt___setslice__, None, vectorUnsignedInt) vectorUnsignedInt.__delslice__ = new_instancemethod(_openbabel.vectorUnsignedInt___delslice__, None, vectorUnsignedInt) vectorUnsignedInt.__delitem__ = new_instancemethod(_openbabel.vectorUnsignedInt___delitem__, None, vectorUnsignedInt) vectorUnsignedInt.__getitem__ = new_instancemethod(_openbabel.vectorUnsignedInt___getitem__, None, vectorUnsignedInt) vectorUnsignedInt.__setitem__ = new_instancemethod(_openbabel.vectorUnsignedInt___setitem__, None, vectorUnsignedInt) vectorUnsignedInt.clear = new_instancemethod(_openbabel.vectorUnsignedInt_clear, None, vectorUnsignedInt) vectorUnsignedInt_swigregister = _openbabel.vectorUnsignedInt_swigregister vectorUnsignedInt_swigregister(vectorUnsignedInt) class vectorvInt(object): thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag') __repr__ = _swig_repr def __iter__(self): return self.iterator() def __init__(self, *args): _openbabel.vectorvInt_swiginit(self, _openbabel.new_vectorvInt(*args)) __swig_destroy__ = _openbabel.delete_vectorvInt vectorvInt.iterator = new_instancemethod(_openbabel.vectorvInt_iterator, None, vectorvInt) vectorvInt.__nonzero__ = new_instancemethod(_openbabel.vectorvInt___nonzero__, None, vectorvInt) vectorvInt.__bool__ = new_instancemethod(_openbabel.vectorvInt___bool__, None, vectorvInt) vectorvInt.__len__ = new_instancemethod(_openbabel.vectorvInt___len__, None, vectorvInt) vectorvInt.__getslice__ = new_instancemethod(_openbabel.vectorvInt___getslice__, None, vectorvInt) vectorvInt.__setslice__ = new_instancemethod(_openbabel.vectorvInt___setslice__, None, vectorvInt) vectorvInt.__delslice__ = new_instancemethod(_openbabel.vectorvInt___delslice__, None, vectorvInt) vectorvInt.__delitem__ = new_instancemethod(_openbabel.vectorvInt___delitem__, None, vectorvInt) vectorvInt.__getitem__ = new_instancemethod(_openbabel.vectorvInt___getitem__, None, vectorvInt) vectorvInt.__setitem__ = new_instancemethod(_openbabel.vectorvInt___setitem__, None, vectorvInt) vectorvInt.clear = new_instancemethod(_openbabel.vectorvInt_clear, None, vectorvInt) vectorvInt_swigregister = _openbabel.vectorvInt_swigregister vectorvInt_swigregister(vectorvInt) class vectorDouble(object): thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag') __repr__ = _swig_repr def __iter__(self): return self.iterator() def __init__(self, *args): _openbabel.vectorDouble_swiginit(self, _openbabel.new_vectorDouble(*args)) __swig_destroy__ = _openbabel.delete_vectorDouble vectorDouble.iterator = new_instancemethod(_openbabel.vectorDouble_iterator, None, vectorDouble) vectorDouble.__nonzero__ = new_instancemethod(_openbabel.vectorDouble___nonzero__, None, vectorDouble) vectorDouble.__bool__ = new_instancemethod(_openbabel.vectorDouble___bool__, None, vectorDouble) vectorDouble.__len__ = new_instancemethod(_openbabel.vectorDouble___len__, None, vectorDouble) vectorDouble.__getslice__ = new_instancemethod(_openbabel.vectorDouble___getslice__, None, vectorDouble) vectorDouble.__setslice__ = new_instancemethod(_openbabel.vectorDouble___setslice__, None, vectorDouble) vectorDouble.__delslice__ = new_instancemethod(_openbabel.vectorDouble___delslice__, None, vectorDouble) vectorDouble.__delitem__ = new_instancemethod(_openbabel.vectorDouble___delitem__, None, vectorDouble) vectorDouble.__getitem__ = new_instancemethod(_openbabel.vectorDouble___getitem__, None, vectorDouble) vectorDouble.__setitem__ = new_instancemethod(_openbabel.vectorDouble___setitem__, None, vectorDouble) vectorDouble.clear = new_instancemethod(_openbabel.vectorDouble_clear, None, vectorDouble) vectorDouble_swigregister = _openbabel.vectorDouble_swigregister vectorDouble_swigregister(vectorDouble) class vectorULong(object): thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag') __repr__ = _swig_repr def __iter__(self): return self.iterator() def __init__(self, *args): _openbabel.vectorULong_swiginit(self, _openbabel.new_vectorULong(*args)) __swig_destroy__ = _openbabel.delete_vectorULong vectorULong.iterator = new_instancemethod(_openbabel.vectorULong_iterator, None, vectorULong) vectorULong.__nonzero__ = new_instancemethod(_openbabel.vectorULong___nonzero__, None, vectorULong) vectorULong.__bool__ = new_instancemethod(_openbabel.vectorULong___bool__, None, vectorULong) vectorULong.__len__ = new_instancemethod(_openbabel.vectorULong___len__, None, vectorULong) vectorULong.__getslice__ = new_instancemethod(_openbabel.vectorULong___getslice__, None, vectorULong) vectorULong.__setslice__ = new_instancemethod(_openbabel.vectorULong___setslice__, None, vectorULong) vectorULong.__delslice__ = new_instancemethod(_openbabel.vectorULong___delslice__, None, vectorULong) vectorULong.__delitem__ = new_instancemethod(_openbabel.vectorULong___delitem__, None, vectorULong) vectorULong.__getitem__ = new_instancemethod(_openbabel.vectorULong___getitem__, None, vectorULong) vectorULong.__setitem__ = new_instancemethod(_openbabel.vectorULong___setitem__, None, vectorULong) vectorULong.clear = new_instancemethod(_openbabel.vectorULong_clear, None, vectorULong) vectorULong_swigregister = _openbabel.vectorULong_swigregister vectorULong_swigregister(vectorULong) class vectorString(object): thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag') __repr__ = _swig_repr def __iter__(self): return self.iterator() def __init__(self, *args): _openbabel.vectorString_swiginit(self, _openbabel.new_vectorString(*args)) __swig_destroy__ = _openbabel.delete_vectorString vectorString.iterator = new_instancemethod(_openbabel.vectorString_iterator, None, vectorString) vectorString.__nonzero__ = new_instancemethod(_openbabel.vectorString___nonzero__, None, vectorString) vectorString.__bool__ = new_instancemethod(_openbabel.vectorString___bool__, None, vectorString) vectorString.__len__ = new_instancemethod(_openbabel.vectorString___len__, None, vectorString) vectorString.__getslice__ = new_instancemethod(_openbabel.vectorString___getslice__, None, vectorString) vectorString.__setslice__ = new_instancemethod(_openbabel.vectorString___setslice__, None, vectorString) vectorString.__delslice__ = new_instancemethod(_openbabel.vectorString___delslice__, None, vectorString) vectorString.__delitem__ = new_instancemethod(_openbabel.vectorString___delitem__, None, vectorString) vectorString.__getitem__ = new_instancemethod(_openbabel.vectorString___getitem__, None, vectorString) vectorString.__setitem__ = new_instancemethod(_openbabel.vectorString___setitem__, None, vectorString) vectorString.clear = new_instancemethod(_openbabel.vectorString_clear, None, vectorString) vectorString_swigregister = _openbabel.vectorString_swigregister vectorString_swigregister(vectorString) class vectorVector3(object): thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag') __repr__ = _swig_repr def __iter__(self): return self.iterator() def __init__(self, *args): _openbabel.vectorVector3_swiginit(self, _openbabel.new_vectorVector3(*args)) __swig_destroy__ = _openbabel.delete_vectorVector3 vectorVector3.iterator = new_instancemethod(_openbabel.vectorVector3_iterator, None, vectorVector3) vectorVector3.__nonzero__ = new_instancemethod(_openbabel.vectorVector3___nonzero__, None, vectorVector3) vectorVector3.__bool__ = new_instancemethod(_openbabel.vectorVector3___bool__, None, vectorVector3) vectorVector3.__len__ = new_instancemethod(_openbabel.vectorVector3___len__, None, vectorVector3) vectorVector3.__getslice__ = new_instancemethod(_openbabel.vectorVector3___getslice__, None, vectorVector3) vectorVector3.__setslice__ = new_instancemethod(_openbabel.vectorVector3___setslice__, None, vectorVector3) vectorVector3.__delslice__ = new_instancemethod(_openbabel.vectorVector3___delslice__, None, vectorVector3) vectorVector3.__delitem__ = new_instancemethod(_openbabel.vectorVector3___delitem__, None, vectorVector3) vectorVector3.__getitem__ = new_instancemethod(_openbabel.vectorVector3___getitem__, None, vectorVector3) vectorVector3.__setitem__ = new_instancemethod(_openbabel.vectorVector3___setitem__, None, vectorVector3) vectorVector3.clear = new_instancemethod(_openbabel.vectorVector3_clear, None, vectorVector3) vectorVector3_swigregister = _openbabel.vectorVector3_swigregister vectorVector3_swigregister(vectorVector3) class vectorvVector3(object): thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag') __repr__ = _swig_repr def __iter__(self): return self.iterator() def __init__(self, *args): _openbabel.vectorvVector3_swiginit(self, _openbabel.new_vectorvVector3(*args)) __swig_destroy__ = _openbabel.delete_vectorvVector3 vectorvVector3.iterator = new_instancemethod(_openbabel.vectorvVector3_iterator, None, vectorvVector3) vectorvVector3.__nonzero__ = new_instancemethod(_openbabel.vectorvVector3___nonzero__, None, vectorvVector3) vectorvVector3.__bool__ = new_instancemethod(_openbabel.vectorvVector3___bool__, None, vectorvVector3) vectorvVector3.__len__ = new_instancemethod(_openbabel.vectorvVector3___len__, None, vectorvVector3) vectorvVector3.__getslice__ = new_instancemethod(_openbabel.vectorvVector3___getslice__, None, vectorvVector3) vectorvVector3.__setslice__ = new_instancemethod(_openbabel.vectorvVector3___setslice__, None, vectorvVector3) vectorvVector3.__delslice__ = new_instancemethod(_openbabel.vectorvVector3___delslice__, None, vectorvVector3) vectorvVector3.__delitem__ = new_instancemethod(_openbabel.vectorvVector3___delitem__, None, vectorvVector3) vectorvVector3.__getitem__ = new_instancemethod(_openbabel.vectorvVector3___getitem__, None, vectorvVector3) vectorvVector3.__setitem__ = new_instancemethod(_openbabel.vectorvVector3___setitem__, None, vectorvVector3) vectorvVector3.clear = new_instancemethod(_openbabel.vectorvVector3_clear, None, vectorvVector3) vectorvVector3_swigregister = _openbabel.vectorvVector3_swigregister vectorvVector3_swigregister(vectorvVector3) class vectorOBMol(object): thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag') __repr__ = _swig_repr def __iter__(self): return self.iterator() def __init__(self, *args): _openbabel.vectorOBMol_swiginit(self, _openbabel.new_vectorOBMol(*args)) __swig_destroy__ = _openbabel.delete_vectorOBMol vectorOBMol.iterator = new_instancemethod(_openbabel.vectorOBMol_iterator, None, vectorOBMol) vectorOBMol.__nonzero__ = new_instancemethod(_openbabel.vectorOBMol___nonzero__, None, vectorOBMol) vectorOBMol.__bool__ = new_instancemethod(_openbabel.vectorOBMol___bool__, None, vectorOBMol) vectorOBMol.__len__ = new_instancemethod(_openbabel.vectorOBMol___len__, None, vectorOBMol) vectorOBMol.__getslice__ = new_instancemethod(_openbabel.vectorOBMol___getslice__, None, vectorOBMol) vectorOBMol.__setslice__ = new_instancemethod(_openbabel.vectorOBMol___setslice__, None, vectorOBMol) vectorOBMol.__delslice__ = new_instancemethod(_openbabel.vectorOBMol___delslice__, None, vectorOBMol) vectorOBMol.__delitem__ = new_instancemethod(_openbabel.vectorOBMol___delitem__, None, vectorOBMol) vectorOBMol.__getitem__ = new_instancemethod(_openbabel.vectorOBMol___getitem__, None, vectorOBMol) vectorOBMol.__setitem__ = new_instancemethod(_openbabel.vectorOBMol___setitem__, None, vectorOBMol) vectorOBMol.clear = new_instancemethod(_openbabel.vectorOBMol_clear, None, vectorOBMol) vectorOBMol_swigregister = _openbabel.vectorOBMol_swigregister vectorOBMol_swigregister(vectorOBMol) class vectorOBBond(object): thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag') __repr__ = _swig_repr def __iter__(self): return self.iterator() def __init__(self, *args): _openbabel.vectorOBBond_swiginit(self, _openbabel.new_vectorOBBond(*args)) __swig_destroy__ = _openbabel.delete_vectorOBBond vectorOBBond.iterator = new_instancemethod(_openbabel.vectorOBBond_iterator, None, vectorOBBond) vectorOBBond.__nonzero__ = new_instancemethod(_openbabel.vectorOBBond___nonzero__, None, vectorOBBond) vectorOBBond.__bool__ = new_instancemethod(_openbabel.vectorOBBond___bool__, None, vectorOBBond) vectorOBBond.__len__ = new_instancemethod(_openbabel.vectorOBBond___len__, None, vectorOBBond) vectorOBBond.__getslice__ = new_instancemethod(_openbabel.vectorOBBond___getslice__, None, vectorOBBond) vectorOBBond.__setslice__ = new_instancemethod(_openbabel.vectorOBBond___setslice__, None, vectorOBBond) vectorOBBond.__delslice__ = new_instancemethod(_openbabel.vectorOBBond___delslice__, None, vectorOBBond) vectorOBBond.__delitem__ = new_instancemethod(_openbabel.vectorOBBond___delitem__, None, vectorOBBond) vectorOBBond.__getitem__ = new_instancemethod(_openbabel.vectorOBBond___getitem__, None, vectorOBBond) vectorOBBond.__setitem__ = new_instancemethod(_openbabel.vectorOBBond___setitem__, None, vectorOBBond) vectorOBBond.clear = new_instancemethod(_openbabel.vectorOBBond_clear, None, vectorOBBond) vectorOBBond_swigregister = _openbabel.vectorOBBond_swigregister vectorOBBond_swigregister(vectorOBBond) class vectorOBResidue(object): thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag') __repr__ = _swig_repr def __iter__(self): return self.iterator() def __init__(self, *args): _openbabel.vectorOBResidue_swiginit(self, _openbabel.new_vectorOBResidue(*args)) __swig_destroy__ = _openbabel.delete_vectorOBResidue vectorOBResidue.iterator = new_instancemethod(_openbabel.vectorOBResidue_iterator, None, vectorOBResidue) vectorOBResidue.__nonzero__ = new_instancemethod(_openbabel.vectorOBResidue___nonzero__, None, vectorOBResidue) vectorOBResidue.__bool__ = new_instancemethod(_openbabel.vectorOBResidue___bool__, None, vectorOBResidue) vectorOBResidue.__len__ = new_instancemethod(_openbabel.vectorOBResidue___len__, None, vectorOBResidue) vectorOBResidue.__getslice__ = new_instancemethod(_openbabel.vectorOBResidue___getslice__, None, vectorOBResidue) vectorOBResidue.__setslice__ = new_instancemethod(_openbabel.vectorOBResidue___setslice__, None, vectorOBResidue) vectorOBResidue.__delslice__ = new_instancemethod(_openbabel.vectorOBResidue___delslice__, None, vectorOBResidue) vectorOBResidue.__delitem__ = new_instancemethod(_openbabel.vectorOBResidue___delitem__, None, vectorOBResidue) vectorOBResidue.__getitem__ = new_instancemethod(_openbabel.vectorOBResidue___getitem__, None, vectorOBResidue) vectorOBResidue.__setitem__ = new_instancemethod(_openbabel.vectorOBResidue___setitem__, None, vectorOBResidue) vectorOBResidue.clear = new_instancemethod(_openbabel.vectorOBResidue_clear, None, vectorOBResidue) vectorOBResidue_swigregister = _openbabel.vectorOBResidue_swigregister vectorOBResidue_swigregister(vectorOBResidue) class vectorOBRing(object): thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag') __repr__ = _swig_repr def __iter__(self): return self.iterator() def __init__(self, *args): _openbabel.vectorOBRing_swiginit(self, _openbabel.new_vectorOBRing(*args)) __swig_destroy__ = _openbabel.delete_vectorOBRing vectorOBRing.iterator = new_instancemethod(_openbabel.vectorOBRing_iterator, None, vectorOBRing) vectorOBRing.__nonzero__ = new_instancemethod(_openbabel.vectorOBRing___nonzero__, None, vectorOBRing) vectorOBRing.__bool__ = new_instancemethod(_openbabel.vectorOBRing___bool__, None, vectorOBRing) vectorOBRing.__len__ = new_instancemethod(_openbabel.vectorOBRing___len__, None, vectorOBRing) vectorOBRing.__getslice__ = new_instancemethod(_openbabel.vectorOBRing___getslice__, None, vectorOBRing) vectorOBRing.__setslice__ = new_instancemethod(_openbabel.vectorOBRing___setslice__, None, vectorOBRing) vectorOBRing.__delslice__ = new_instancemethod(_openbabel.vectorOBRing___delslice__, None, vectorOBRing) vectorOBRing.__delitem__ = new_instancemethod(_openbabel.vectorOBRing___delitem__, None, vectorOBRing) vectorOBRing.__getitem__ = new_instancemethod(_openbabel.vectorOBRing___getitem__, None, vectorOBRing) vectorOBRing.__setitem__ = new_instancemethod(_openbabel.vectorOBRing___setitem__, None, vectorOBRing) vectorOBRing.clear = new_instancemethod(_openbabel.vectorOBRing_clear, None, vectorOBRing) vectorOBRing_swigregister = _openbabel.vectorOBRing_swigregister vectorOBRing_swigregister(vectorOBRing) class vectorpOBRing(object): thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag') __repr__ = _swig_repr def __iter__(self): return self.iterator() def __init__(self, *args): _openbabel.vectorpOBRing_swiginit(self, _openbabel.new_vectorpOBRing(*args)) __swig_destroy__ = _openbabel.delete_vectorpOBRing vectorpOBRing.iterator = new_instancemethod(_openbabel.vectorpOBRing_iterator, None, vectorpOBRing) vectorpOBRing.__nonzero__ = new_instancemethod(_openbabel.vectorpOBRing___nonzero__, None, vectorpOBRing) vectorpOBRing.__bool__ = new_instancemethod(_openbabel.vectorpOBRing___bool__, None, vectorpOBRing) vectorpOBRing.__len__ = new_instancemethod(_openbabel.vectorpOBRing___len__, None, vectorpOBRing) vectorpOBRing.__getslice__ = new_instancemethod(_openbabel.vectorpOBRing___getslice__, None, vectorpOBRing) vectorpOBRing.__setslice__ = new_instancemethod(_openbabel.vectorpOBRing___setslice__, None, vectorpOBRing) vectorpOBRing.__delslice__ = new_instancemethod(_openbabel.vectorpOBRing___delslice__, None, vectorpOBRing) vectorpOBRing.__delitem__ = new_instancemethod(_openbabel.vectorpOBRing___delitem__, None, vectorpOBRing) vectorpOBRing.__getitem__ = new_instancemethod(_openbabel.vectorpOBRing___getitem__, None, vectorpOBRing) vectorpOBRing.__setitem__ = new_instancemethod(_openbabel.vectorpOBRing___setitem__, None, vectorpOBRing) vectorpOBRing.clear = new_instancemethod(_openbabel.vectorpOBRing_clear, None, vectorpOBRing) vectorpOBRing_swigregister = _openbabel.vectorpOBRing_swigregister vectorpOBRing_swigregister(vectorpOBRing) class vectorpOBGenericData(object): thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag') __repr__ = _swig_repr def __iter__(self): return self.iterator() def __init__(self, *args): _openbabel.vectorpOBGenericData_swiginit(self, _openbabel.new_vectorpOBGenericData(*args)) __swig_destroy__ = _openbabel.delete_vectorpOBGenericData vectorpOBGenericData.iterator = new_instancemethod(_openbabel.vectorpOBGenericData_iterator, None, vectorpOBGenericData) vectorpOBGenericData.__nonzero__ = new_instancemethod(_openbabel.vectorpOBGenericData___nonzero__, None, vectorpOBGenericData) vectorpOBGenericData.__bool__ = new_instancemethod(_openbabel.vectorpOBGenericData___bool__, None, vectorpOBGenericData) vectorpOBGenericData.__len__ = new_instancemethod(_openbabel.vectorpOBGenericData___len__, None, vectorpOBGenericData) vectorpOBGenericData.__getslice__ = new_instancemethod(_openbabel.vectorpOBGenericData___getslice__, None, vectorpOBGenericData) vectorpOBGenericData.__setslice__ = new_instancemethod(_openbabel.vectorpOBGenericData___setslice__, None, vectorpOBGenericData) vectorpOBGenericData.__delslice__ = new_instancemethod(_openbabel.vectorpOBGenericData___delslice__, None, vectorpOBGenericData) vectorpOBGenericData.__delitem__ = new_instancemethod(_openbabel.vectorpOBGenericData___delitem__, None, vectorpOBGenericData) vectorpOBGenericData.__getitem__ = new_instancemethod(_openbabel.vectorpOBGenericData___getitem__, None, vectorpOBGenericData) vectorpOBGenericData.__setitem__ = new_instancemethod(_openbabel.vectorpOBGenericData___setitem__, None, vectorpOBGenericData) vectorpOBGenericData.clear = new_instancemethod(_openbabel.vectorpOBGenericData_clear, None, vectorpOBGenericData) vectorpOBGenericData_swigregister = _openbabel.vectorpOBGenericData_swigregister vectorpOBGenericData_swigregister(vectorpOBGenericData) class vectorpOBInternalCoord(object): thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag') __repr__ = _swig_repr def __iter__(self): return self.iterator() def __init__(self, *args): _openbabel.vectorpOBInternalCoord_swiginit(self, _openbabel.new_vectorpOBInternalCoord(*args)) __swig_destroy__ = _openbabel.delete_vectorpOBInternalCoord vectorpOBInternalCoord.iterator = new_instancemethod(_openbabel.vectorpOBInternalCoord_iterator, None, vectorpOBInternalCoord) vectorpOBInternalCoord.__nonzero__ = new_instancemethod(_openbabel.vectorpOBInternalCoord___nonzero__, None, vectorpOBInternalCoord) vectorpOBInternalCoord.__bool__ = new_instancemethod(_openbabel.vectorpOBInternalCoord___bool__, None, vectorpOBInternalCoord) vectorpOBInternalCoord.__len__ = new_instancemethod(_openbabel.vectorpOBInternalCoord___len__, None, vectorpOBInternalCoord) vectorpOBInternalCoord.__getslice__ = new_instancemethod(_openbabel.vectorpOBInternalCoord___getslice__, None, vectorpOBInternalCoord) vectorpOBInternalCoord.__setslice__ = new_instancemethod(_openbabel.vectorpOBInternalCoord___setslice__, None, vectorpOBInternalCoord) vectorpOBInternalCoord.__delslice__ = new_instancemethod(_openbabel.vectorpOBInternalCoord___delslice__, None, vectorpOBInternalCoord) vectorpOBInternalCoord.__delitem__ = new_instancemethod(_openbabel.vectorpOBInternalCoord___delitem__, None, vectorpOBInternalCoord) vectorpOBInternalCoord.__getitem__ = new_instancemethod(_openbabel.vectorpOBInternalCoord___getitem__, None, vectorpOBInternalCoord) vectorpOBInternalCoord.__setitem__ = new_instancemethod(_openbabel.vectorpOBInternalCoord___setitem__, None, vectorpOBInternalCoord) vectorpOBInternalCoord.clear = new_instancemethod(_openbabel.vectorpOBInternalCoord_clear, None, vectorpOBInternalCoord) vectorpOBInternalCoord_swigregister = _openbabel.vectorpOBInternalCoord_swigregister vectorpOBInternalCoord_swigregister(vectorpOBInternalCoord) class pairUIntUInt(object): thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag') __repr__ = _swig_repr def __init__(self, *args): _openbabel.pairUIntUInt_swiginit(self, _openbabel.new_pairUIntUInt(*args)) first = _swig_property(_openbabel.pairUIntUInt_first_get, _openbabel.pairUIntUInt_first_set) second = _swig_property(_openbabel.pairUIntUInt_second_get, _openbabel.pairUIntUInt_second_set) def __len__(self): return 2 def __repr__(self): return str((self.first, self.second)) def __getitem__(self, index): if not (index % 2): return self.first else: return self.second def __setitem__(self, index, val): if not (index % 2): self.first = val else: self.second = val __swig_destroy__ = _openbabel.delete_pairUIntUInt pairUIntUInt_swigregister = _openbabel.pairUIntUInt_swigregister pairUIntUInt_swigregister(pairUIntUInt) class vpairUIntUInt(object): thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag') __repr__ = _swig_repr def __iter__(self): return self.iterator() def __init__(self, *args): _openbabel.vpairUIntUInt_swiginit(self, _openbabel.new_vpairUIntUInt(*args)) __swig_destroy__ = _openbabel.delete_vpairUIntUInt vpairUIntUInt.iterator = new_instancemethod(_openbabel.vpairUIntUInt_iterator, None, vpairUIntUInt) vpairUIntUInt.__nonzero__ = new_instancemethod(_openbabel.vpairUIntUInt___nonzero__, None, vpairUIntUInt) vpairUIntUInt.__bool__ = new_instancemethod(_openbabel.vpairUIntUInt___bool__, None, vpairUIntUInt) vpairUIntUInt.__len__ = new_instancemethod(_openbabel.vpairUIntUInt___len__, None, vpairUIntUInt) vpairUIntUInt.__getslice__ = new_instancemethod(_openbabel.vpairUIntUInt___getslice__, None, vpairUIntUInt) vpairUIntUInt.__setslice__ = new_instancemethod(_openbabel.vpairUIntUInt___setslice__, None, vpairUIntUInt) vpairUIntUInt.__delslice__ = new_instancemethod(_openbabel.vpairUIntUInt___delslice__, None, vpairUIntUInt) vpairUIntUInt.__delitem__ = new_instancemethod(_openbabel.vpairUIntUInt___delitem__, None, vpairUIntUInt) vpairUIntUInt.__getitem__ = new_instancemethod(_openbabel.vpairUIntUInt___getitem__, None, vpairUIntUInt) vpairUIntUInt.__setitem__ = new_instancemethod(_openbabel.vpairUIntUInt___setitem__, None, vpairUIntUInt) vpairUIntUInt.clear = new_instancemethod(_openbabel.vpairUIntUInt_clear, None, vpairUIntUInt) vpairUIntUInt_swigregister = _openbabel.vpairUIntUInt_swigregister vpairUIntUInt_swigregister(vpairUIntUInt) class vvpairUIntUInt(object): thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag') __repr__ = _swig_repr def __iter__(self): return self.iterator() def __init__(self, *args): _openbabel.vvpairUIntUInt_swiginit(self, _openbabel.new_vvpairUIntUInt(*args)) __swig_destroy__ = _openbabel.delete_vvpairUIntUInt vvpairUIntUInt.iterator = new_instancemethod(_openbabel.vvpairUIntUInt_iterator, None, vvpairUIntUInt) vvpairUIntUInt.__nonzero__ = new_instancemethod(_openbabel.vvpairUIntUInt___nonzero__, None, vvpairUIntUInt) vvpairUIntUInt.__bool__ = new_instancemethod(_openbabel.vvpairUIntUInt___bool__, None, vvpairUIntUInt) vvpairUIntUInt.__len__ = new_instancemethod(_openbabel.vvpairUIntUInt___len__, None, vvpairUIntUInt) vvpairUIntUInt.__getslice__ = new_instancemethod(_openbabel.vvpairUIntUInt___getslice__, None, vvpairUIntUInt) vvpairUIntUInt.__setslice__ = new_instancemethod(_openbabel.vvpairUIntUInt___setslice__, None, vvpairUIntUInt) vvpairUIntUInt.__delslice__ = new_instancemethod(_openbabel.vvpairUIntUInt___delslice__, None, vvpairUIntUInt) vvpairUIntUInt.__delitem__ = new_instancemethod(_openbabel.vvpairUIntUInt___delitem__, None, vvpairUIntUInt) vvpairUIntUInt.__getitem__ = new_instancemethod(_openbabel.vvpairUIntUInt___getitem__, None, vvpairUIntUInt) vvpairUIntUInt.__setitem__ = new_instancemethod(_openbabel.vvpairUIntUInt___setitem__, None, vvpairUIntUInt) vvpairUIntUInt.pop = new_instancemethod(_openbabel.vvpairUIntUInt_pop, None, vvpairUIntUInt) vvpairUIntUInt.append = new_instancemethod(_openbabel.vvpairUIntUInt_append, None, vvpairUIntUInt) vvpairUIntUInt.empty = new_instancemethod(_openbabel.vvpairUIntUInt_empty, None, vvpairUIntUInt) vvpairUIntUInt.size = new_instancemethod(_openbabel.vvpairUIntUInt_size, None, vvpairUIntUInt) vvpairUIntUInt.swap = new_instancemethod(_openbabel.vvpairUIntUInt_swap, None, vvpairUIntUInt) vvpairUIntUInt.begin = new_instancemethod(_openbabel.vvpairUIntUInt_begin, None, vvpairUIntUInt) vvpairUIntUInt.end = new_instancemethod(_openbabel.vvpairUIntUInt_end, None, vvpairUIntUInt) vvpairUIntUInt.rbegin = new_instancemethod(_openbabel.vvpairUIntUInt_rbegin, None, vvpairUIntUInt) vvpairUIntUInt.rend = new_instancemethod(_openbabel.vvpairUIntUInt_rend, None, vvpairUIntUInt) vvpairUIntUInt.clear = new_instancemethod(_openbabel.vvpairUIntUInt_clear, None, vvpairUIntUInt) vvpairUIntUInt.get_allocator = new_instancemethod(_openbabel.vvpairUIntUInt_get_allocator, None, vvpairUIntUInt) vvpairUIntUInt.pop_back = new_instancemethod(_openbabel.vvpairUIntUInt_pop_back, None, vvpairUIntUInt) vvpairUIntUInt.erase = new_instancemethod(_openbabel.vvpairUIntUInt_erase, None, vvpairUIntUInt) vvpairUIntUInt.push_back = new_instancemethod(_openbabel.vvpairUIntUInt_push_back, None, vvpairUIntUInt) vvpairUIntUInt.front = new_instancemethod(_openbabel.vvpairUIntUInt_front, None, vvpairUIntUInt) vvpairUIntUInt.back = new_instancemethod(_openbabel.vvpairUIntUInt_back, None, vvpairUIntUInt) vvpairUIntUInt.assign = new_instancemethod(_openbabel.vvpairUIntUInt_assign, None, vvpairUIntUInt) vvpairUIntUInt.resize = new_instancemethod(_openbabel.vvpairUIntUInt_resize, None, vvpairUIntUInt) vvpairUIntUInt.insert = new_instancemethod(_openbabel.vvpairUIntUInt_insert, None, vvpairUIntUInt) vvpairUIntUInt.reserve = new_instancemethod(_openbabel.vvpairUIntUInt_reserve, None, vvpairUIntUInt) vvpairUIntUInt.capacity = new_instancemethod(_openbabel.vvpairUIntUInt_capacity, None, vvpairUIntUInt) vvpairUIntUInt_swigregister = _openbabel.vvpairUIntUInt_swigregister vvpairUIntUInt_swigregister(vvpairUIntUInt) def toAliasData(data): return _openbabel.toAliasData(data) toAliasData = _openbabel.toAliasData def toAngleData(data): return _openbabel.toAngleData(data) toAngleData = _openbabel.toAngleData def toCommentData(data): return _openbabel.toCommentData(data) toCommentData = _openbabel.toCommentData def toConformerData(data): return _openbabel.toConformerData(data) toConformerData = _openbabel.toConformerData def toExternalBondData(data): return _openbabel.toExternalBondData(data) toExternalBondData = _openbabel.toExternalBondData def toGridData(data): return _openbabel.toGridData(data) toGridData = _openbabel.toGridData def toMatrixData(data): return _openbabel.toMatrixData(data) toMatrixData = _openbabel.toMatrixData def toNasaThermoData(data): return _openbabel.toNasaThermoData(data) toNasaThermoData = _openbabel.toNasaThermoData def toPairData(data): return _openbabel.toPairData(data) toPairData = _openbabel.toPairData def toPairInteger(data): return _openbabel.toPairInteger(data) toPairInteger = _openbabel.toPairInteger def toPairFloatingPoint(data): return _openbabel.toPairFloatingPoint(data) toPairFloatingPoint = _openbabel.toPairFloatingPoint def toRateData(data): return _openbabel.toRateData(data) toRateData = _openbabel.toRateData def toRotamerList(data): return _openbabel.toRotamerList(data) toRotamerList = _openbabel.toRotamerList def toRotationData(data): return _openbabel.toRotationData(data) toRotationData = _openbabel.toRotationData def toSerialNums(data): return _openbabel.toSerialNums(data) toSerialNums = _openbabel.toSerialNums def toSetData(data): return _openbabel.toSetData(data) toSetData = _openbabel.toSetData def toSymmetryData(data): return _openbabel.toSymmetryData(data) toSymmetryData = _openbabel.toSymmetryData def toTorsionData(data): return _openbabel.toTorsionData(data) toTorsionData = _openbabel.toTorsionData def toUnitCell(data): return _openbabel.toUnitCell(data) toUnitCell = _openbabel.toUnitCell def toVectorData(data): return _openbabel.toVectorData(data) toVectorData = _openbabel.toVectorData def toVibrationData(data): return _openbabel.toVibrationData(data) toVibrationData = _openbabel.toVibrationData def toVirtualBond(data): return _openbabel.toVirtualBond(data) toVirtualBond = _openbabel.toVirtualBond def toStereoBase(data): return _openbabel.toStereoBase(data) toStereoBase = _openbabel.toStereoBase def toTetrahedralStereo(data): return _openbabel.toTetrahedralStereo(data) toTetrahedralStereo = _openbabel.toTetrahedralStereo def toCisTransStereo(data): return _openbabel.toCisTransStereo(data) toCisTransStereo = _openbabel.toCisTransStereo def toSquarePlanarStereo(data): return _openbabel.toSquarePlanarStereo(data) toSquarePlanarStereo = _openbabel.toSquarePlanarStereo class OBGlobalDataBase(object): thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag') __repr__ = _swig_repr def __init__(self): _openbabel.OBGlobalDataBase_swiginit(self, _openbabel.new_OBGlobalDataBase()) __swig_destroy__ = _openbabel.delete_OBGlobalDataBase OBGlobalDataBase.Init = new_instancemethod(_openbabel.OBGlobalDataBase_Init, None, OBGlobalDataBase) OBGlobalDataBase.GetSize = new_instancemethod(_openbabel.OBGlobalDataBase_GetSize, None, OBGlobalDataBase) OBGlobalDataBase.SetReadDirectory = new_instancemethod(_openbabel.OBGlobalDataBase_SetReadDirectory, None, OBGlobalDataBase) OBGlobalDataBase.SetEnvironmentVariable = new_instancemethod(_openbabel.OBGlobalDataBase_SetEnvironmentVariable, None, OBGlobalDataBase) OBGlobalDataBase.ParseLine = new_instancemethod(_openbabel.OBGlobalDataBase_ParseLine, None, OBGlobalDataBase) OBGlobalDataBase_swigregister = _openbabel.OBGlobalDataBase_swigregister OBGlobalDataBase_swigregister(OBGlobalDataBase) class OBAtomHOF(object): thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag') __repr__ = _swig_repr def __init__(self, element, charge, method, desc, T, value, multiplicity, unit): _openbabel.OBAtomHOF_swiginit(self, _openbabel.new_OBAtomHOF(element, charge, method, desc, T, value, multiplicity, unit)) __swig_destroy__ = _openbabel.delete_OBAtomHOF OBAtomHOF.Element = new_instancemethod(_openbabel.OBAtomHOF_Element, None, OBAtomHOF) OBAtomHOF.Charge = new_instancemethod(_openbabel.OBAtomHOF_Charge, None, OBAtomHOF) OBAtomHOF.Method = new_instancemethod(_openbabel.OBAtomHOF_Method, None, OBAtomHOF) OBAtomHOF.Desc = new_instancemethod(_openbabel.OBAtomHOF_Desc, None, OBAtomHOF) OBAtomHOF.T = new_instancemethod(_openbabel.OBAtomHOF_T, None, OBAtomHOF) OBAtomHOF.Value = new_instancemethod(_openbabel.OBAtomHOF_Value, None, OBAtomHOF) OBAtomHOF.Multiplicity = new_instancemethod(_openbabel.OBAtomHOF_Multiplicity, None, OBAtomHOF) OBAtomHOF.Unit = new_instancemethod(_openbabel.OBAtomHOF_Unit, None, OBAtomHOF) OBAtomHOF_swigregister = _openbabel.OBAtomHOF_swigregister OBAtomHOF_swigregister(OBAtomHOF) class OBAtomicHeatOfFormationTable(OBGlobalDataBase): thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag') __repr__ = _swig_repr def __init__(self): _openbabel.OBAtomicHeatOfFormationTable_swiginit(self, _openbabel.new_OBAtomicHeatOfFormationTable()) __swig_destroy__ = _openbabel.delete_OBAtomicHeatOfFormationTable OBAtomicHeatOfFormationTable.GetHeatOfFormation = new_instancemethod(_openbabel.OBAtomicHeatOfFormationTable_GetHeatOfFormation, None, OBAtomicHeatOfFormationTable) OBAtomicHeatOfFormationTable_swigregister = _openbabel.OBAtomicHeatOfFormationTable_swigregister OBAtomicHeatOfFormationTable_swigregister(OBAtomicHeatOfFormationTable) class OBTypeTable(OBGlobalDataBase): thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag') __repr__ = _swig_repr def __init__(self): _openbabel.OBTypeTable_swiginit(self, _openbabel.new_OBTypeTable()) __swig_destroy__ = _openbabel.delete_OBTypeTable OBTypeTable.SetFromType = new_instancemethod(_openbabel.OBTypeTable_SetFromType, None, OBTypeTable) OBTypeTable.SetToType = new_instancemethod(_openbabel.OBTypeTable_SetToType, None, OBTypeTable) OBTypeTable.Translate = new_instancemethod(_openbabel.OBTypeTable_Translate, None, OBTypeTable) OBTypeTable.GetFromType = new_instancemethod(_openbabel.OBTypeTable_GetFromType, None, OBTypeTable) OBTypeTable.GetToType = new_instancemethod(_openbabel.OBTypeTable_GetToType, None, OBTypeTable) OBTypeTable_swigregister = _openbabel.OBTypeTable_swigregister OBTypeTable_swigregister(OBTypeTable) class OBResidueData(OBGlobalDataBase): thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag') __repr__ = _swig_repr def __init__(self): _openbabel.OBResidueData_swiginit(self, _openbabel.new_OBResidueData()) __swig_destroy__ = _openbabel.delete_OBResidueData OBResidueData.SetResName = new_instancemethod(_openbabel.OBResidueData_SetResName, None, OBResidueData) OBResidueData.LookupBO = new_instancemethod(_openbabel.OBResidueData_LookupBO, None, OBResidueData) OBResidueData.LookupType = new_instancemethod(_openbabel.OBResidueData_LookupType, None, OBResidueData) OBResidueData.AssignBonds = new_instancemethod(_openbabel.OBResidueData_AssignBonds, None, OBResidueData) OBResidueData_swigregister = _openbabel.OBResidueData_swigregister OBResidueData_swigregister(OBResidueData) cvar = _openbabel.cvar M_PI = _openbabel.M_PI class OBStopwatch(object): thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag') __repr__ = _swig_repr def __init__(self): _openbabel.OBStopwatch_swiginit(self, _openbabel.new_OBStopwatch()) __swig_destroy__ = _openbabel.delete_OBStopwatch OBStopwatch.Start = new_instancemethod(_openbabel.OBStopwatch_Start, None, OBStopwatch) OBStopwatch.Lap = new_instancemethod(_openbabel.OBStopwatch_Lap, None, OBStopwatch) OBStopwatch.Elapsed = new_instancemethod(_openbabel.OBStopwatch_Elapsed, None, OBStopwatch) OBStopwatch_swigregister = _openbabel.OBStopwatch_swigregister OBStopwatch_swigregister(OBStopwatch) class OBSqrtTbl(object): thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag') __repr__ = _swig_repr def __init__(self, *args): _openbabel.OBSqrtTbl_swiginit(self, _openbabel.new_OBSqrtTbl(*args)) __swig_destroy__ = _openbabel.delete_OBSqrtTbl OBSqrtTbl.Sqrt = new_instancemethod(_openbabel.OBSqrtTbl_Sqrt, None, OBSqrtTbl) OBSqrtTbl.Init = new_instancemethod(_openbabel.OBSqrtTbl_Init, None, OBSqrtTbl) OBSqrtTbl_swigregister = _openbabel.OBSqrtTbl_swigregister OBSqrtTbl_swigregister(OBSqrtTbl) def rotate_coords(arg1, m, arg3): return _openbabel.rotate_coords(arg1, m, arg3) rotate_coords = _openbabel.rotate_coords def calc_rms(arg1, arg2, arg3): return _openbabel.calc_rms(arg1, arg2, arg3) calc_rms = _openbabel.calc_rms RAD_TO_DEG = _openbabel.RAD_TO_DEG DEG_TO_RAD = _openbabel.DEG_TO_RAD class vector3(object): thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag') __repr__ = _swig_repr def __init__(self, *args): _openbabel.vector3_swiginit(self, _openbabel.new_vector3(*args)) __swig_destroy__ = _openbabel.delete_vector3 def __itruediv__(self, *args): return _openbabel.vector3___itruediv__(self, *args) __idiv__ = __itruediv__ vector3.begin = new_instancemethod(_openbabel.vector3_begin, None, vector3) vector3.end = new_instancemethod(_openbabel.vector3_end, None, vector3) vector3.Set = new_instancemethod(_openbabel.vector3_Set, None, vector3) vector3.SetX = new_instancemethod(_openbabel.vector3_SetX, None, vector3) vector3.SetY = new_instancemethod(_openbabel.vector3_SetY, None, vector3) vector3.SetZ = new_instancemethod(_openbabel.vector3_SetZ, None, vector3) vector3.GetX = new_instancemethod(_openbabel.vector3_GetX, None, vector3) vector3.GetY = new_instancemethod(_openbabel.vector3_GetY, None, vector3) vector3.GetZ = new_instancemethod(_openbabel.vector3_GetZ, None, vector3) vector3.Get = new_instancemethod(_openbabel.vector3_Get, None, vector3) vector3.AsArray = new_instancemethod(_openbabel.vector3_AsArray, None, vector3) vector3.__iadd__ = new_instancemethod(_openbabel.vector3___iadd__, None, vector3) vector3.__isub__ = new_instancemethod(_openbabel.vector3___isub__, None, vector3) vector3.__imul__ = new_instancemethod(_openbabel.vector3___imul__, None, vector3) vector3.randomUnitVector = new_instancemethod(_openbabel.vector3_randomUnitVector, None, vector3) vector3.normalize = new_instancemethod(_openbabel.vector3_normalize, None, vector3) vector3.CanBeNormalized = new_instancemethod(_openbabel.vector3_CanBeNormalized, None, vector3) vector3.length_2 = new_instancemethod(_openbabel.vector3_length_2, None, vector3) vector3.length = new_instancemethod(_openbabel.vector3_length, None, vector3) vector3.x = new_instancemethod(_openbabel.vector3_x, None, vector3) vector3.y = new_instancemethod(_openbabel.vector3_y, None, vector3) vector3.z = new_instancemethod(_openbabel.vector3_z, None, vector3) vector3.__eq__ = new_instancemethod(_openbabel.vector3___eq__, None, vector3) vector3.__ne__ = new_instancemethod(_openbabel.vector3___ne__, None, vector3) vector3.IsApprox = new_instancemethod(_openbabel.vector3_IsApprox, None, vector3) vector3.distSq = new_instancemethod(_openbabel.vector3_distSq, None, vector3) vector3.createOrthoVector = new_instancemethod(_openbabel.vector3_createOrthoVector, None, vector3) vector3_swigregister = _openbabel.vector3_swigregister vector3_swigregister(vector3) def __lshift__(arg1, arg2): return _openbabel.__lshift__(arg1, arg2) __lshift__ = _openbabel.__lshift__ def __add__(v1, v2): return _openbabel.__add__(v1, v2) __add__ = _openbabel.__add__ def __sub__(*args): return _openbabel.__sub__(*args) __sub__ = _openbabel.__sub__ def __truediv__(v, c): return _openbabel.__truediv__(v, c) __truediv__ = _openbabel.__truediv__ def __mul__(*args): return _openbabel.__mul__(*args) __mul__ = _openbabel.__mul__ def dot(v1, v2): return _openbabel.dot(v1, v2) dot = _openbabel.dot def cross(arg1, arg2): return _openbabel.cross(arg1, arg2) cross = _openbabel.cross def vectorAngle(v1, v2): return _openbabel.vectorAngle(v1, v2) vectorAngle = _openbabel.vectorAngle def CalcTorsionAngle(a, b, c, d): return _openbabel.CalcTorsionAngle(a, b, c, d) CalcTorsionAngle = _openbabel.CalcTorsionAngle def Point2PlaneSigned(a, b, c, d): return _openbabel.Point2PlaneSigned(a, b, c, d) Point2PlaneSigned = _openbabel.Point2PlaneSigned def Point2Plane(a, b, c, d): return _openbabel.Point2Plane(a, b, c, d) Point2Plane = _openbabel.Point2Plane def Point2PlaneAngle(a, b, c, d): return _openbabel.Point2PlaneAngle(a, b, c, d) Point2PlaneAngle = _openbabel.Point2PlaneAngle def Point2Line(a, b, c): return _openbabel.Point2Line(a, b, c) Point2Line = _openbabel.Point2Line class matrix3x3(object): thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag') __repr__ = _swig_repr def __init__(self, *args): _openbabel.matrix3x3_swiginit(self, _openbabel.new_matrix3x3(*args)) __swig_destroy__ = _openbabel.delete_matrix3x3 def __itruediv__(self, *args): return _openbabel.matrix3x3___itruediv__(self, *args) __idiv__ = __itruediv__ jacobi = staticmethod(_openbabel.matrix3x3_jacobi) matrix3x3.GetArray = new_instancemethod(_openbabel.matrix3x3_GetArray, None, matrix3x3) matrix3x3.__call__ = new_instancemethod(_openbabel.matrix3x3___call__, None, matrix3x3) matrix3x3.inverse = new_instancemethod(_openbabel.matrix3x3_inverse, None, matrix3x3) matrix3x3.transpose = new_instancemethod(_openbabel.matrix3x3_transpose, None, matrix3x3) matrix3x3.determinant = new_instancemethod(_openbabel.matrix3x3_determinant, None, matrix3x3) matrix3x3.isSymmetric = new_instancemethod(_openbabel.matrix3x3_isSymmetric, None, matrix3x3) matrix3x3.isOrthogonal = new_instancemethod(_openbabel.matrix3x3_isOrthogonal, None, matrix3x3) matrix3x3.isDiagonal = new_instancemethod(_openbabel.matrix3x3_isDiagonal, None, matrix3x3) matrix3x3.isUnitMatrix = new_instancemethod(_openbabel.matrix3x3_isUnitMatrix, None, matrix3x3) matrix3x3.Get = new_instancemethod(_openbabel.matrix3x3_Get, None, matrix3x3) matrix3x3.Set = new_instancemethod(_openbabel.matrix3x3_Set, None, matrix3x3) matrix3x3.SetColumn = new_instancemethod(_openbabel.matrix3x3_SetColumn, None, matrix3x3) matrix3x3.SetRow = new_instancemethod(_openbabel.matrix3x3_SetRow, None, matrix3x3) matrix3x3.GetColumn = new_instancemethod(_openbabel.matrix3x3_GetColumn, None, matrix3x3) matrix3x3.GetRow = new_instancemethod(_openbabel.matrix3x3_GetRow, None, matrix3x3) matrix3x3.__imul__ = new_instancemethod(_openbabel.matrix3x3___imul__, None, matrix3x3) matrix3x3.SetupRotMat = new_instancemethod(_openbabel.matrix3x3_SetupRotMat, None, matrix3x3) matrix3x3.PlaneReflection = new_instancemethod(_openbabel.matrix3x3_PlaneReflection, None, matrix3x3) matrix3x3.RotAboutAxisByAngle = new_instancemethod(_openbabel.matrix3x3_RotAboutAxisByAngle, None, matrix3x3) matrix3x3.FillOrth = new_instancemethod(_openbabel.matrix3x3_FillOrth, None, matrix3x3) matrix3x3.findEigenvectorsIfSymmetric = new_instancemethod(_openbabel.matrix3x3_findEigenvectorsIfSymmetric, None, matrix3x3) matrix3x3_swigregister = _openbabel.matrix3x3_swigregister matrix3x3_swigregister(matrix3x3) VZero = cvar.VZero VX = cvar.VX VY = cvar.VY VZ = cvar.VZ def matrix3x3_jacobi(n, a, d, v): return _openbabel.matrix3x3_jacobi(n, a, d, v) matrix3x3_jacobi = _openbabel.matrix3x3_jacobi class transform3d(object): thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag') __repr__ = _swig_repr def __init__(self, *args): _openbabel.transform3d_swiginit(self, _openbabel.new_transform3d(*args)) __swig_destroy__ = _openbabel.delete_transform3d transform3d.__mul__ = new_instancemethod(_openbabel.transform3d___mul__, None, transform3d) transform3d.DescribeAsString = new_instancemethod(_openbabel.transform3d_DescribeAsString, None, transform3d) transform3d.DescribeAsValues = new_instancemethod(_openbabel.transform3d_DescribeAsValues, None, transform3d) transform3d.Normalize = new_instancemethod(_openbabel.transform3d_Normalize, None, transform3d) transform3d_swigregister = _openbabel.transform3d_swigregister transform3d_swigregister(transform3d) class SpaceGroup(object): thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag') __repr__ = _swig_repr def __init__(self): _openbabel.SpaceGroup_swiginit(self, _openbabel.new_SpaceGroup()) __swig_destroy__ = _openbabel.delete_SpaceGroup GetSpaceGroup = staticmethod(_openbabel.SpaceGroup_GetSpaceGroup) Find = staticmethod(_openbabel.SpaceGroup_Find) HEXAGONAL_ORIGIN = _swig_property(_openbabel.SpaceGroup_HEXAGONAL_ORIGIN_get) SpaceGroup.SetHMName = new_instancemethod(_openbabel.SpaceGroup_SetHMName, None, SpaceGroup) SpaceGroup.SetHallName = new_instancemethod(_openbabel.SpaceGroup_SetHallName, None, SpaceGroup) SpaceGroup.SetId = new_instancemethod(_openbabel.SpaceGroup_SetId, None, SpaceGroup) SpaceGroup.AddTransform = new_instancemethod(_openbabel.SpaceGroup_AddTransform, None, SpaceGroup) SpaceGroup.GetHMName = new_instancemethod(_openbabel.SpaceGroup_GetHMName, None, SpaceGroup) SpaceGroup.GetHallName = new_instancemethod(_openbabel.SpaceGroup_GetHallName, None, SpaceGroup) SpaceGroup.GetId = new_instancemethod(_openbabel.SpaceGroup_GetId, None, SpaceGroup) SpaceGroup.GetOriginAlternative = new_instancemethod(_openbabel.SpaceGroup_GetOriginAlternative, None, SpaceGroup) SpaceGroup.Transform = new_instancemethod(_openbabel.SpaceGroup_Transform, None, SpaceGroup) SpaceGroup.BeginTransform = new_instancemethod(_openbabel.SpaceGroup_BeginTransform, None, SpaceGroup) SpaceGroup.NextTransform = new_instancemethod(_openbabel.SpaceGroup_NextTransform, None, SpaceGroup) SpaceGroup.__eq__ = new_instancemethod(_openbabel.SpaceGroup___eq__, None, SpaceGroup) SpaceGroup.__ne__ = new_instancemethod(_openbabel.SpaceGroup___ne__, None, SpaceGroup) SpaceGroup.IsValid = new_instancemethod(_openbabel.SpaceGroup_IsValid, None, SpaceGroup) SpaceGroup_swigregister = _openbabel.SpaceGroup_swigregister SpaceGroup_swigregister(SpaceGroup) def SpaceGroup_GetSpaceGroup(*args): return _openbabel.SpaceGroup_GetSpaceGroup(*args) SpaceGroup_GetSpaceGroup = _openbabel.SpaceGroup_GetSpaceGroup def SpaceGroup_Find(group): return _openbabel.SpaceGroup_Find(group) SpaceGroup_Find = _openbabel.SpaceGroup_Find SETWORD = _openbabel.SETWORD WORDROLL = _openbabel.WORDROLL WORDMASK = _openbabel.WORDMASK STARTWORDS = _openbabel.STARTWORDS class OBBitVec(object): thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag') __repr__ = _swig_repr def __init__(self, *args): _openbabel.OBBitVec_swiginit(self, _openbabel.new_OBBitVec(*args)) __swig_destroy__ = _openbabel.delete_OBBitVec OBBitVec.SetBitOn = new_instancemethod(_openbabel.OBBitVec_SetBitOn, None, OBBitVec) OBBitVec.SetBitOff = new_instancemethod(_openbabel.OBBitVec_SetBitOff, None, OBBitVec) OBBitVec.SetRangeOn = new_instancemethod(_openbabel.OBBitVec_SetRangeOn, None, OBBitVec) OBBitVec.SetRangeOff = new_instancemethod(_openbabel.OBBitVec_SetRangeOff, None, OBBitVec) OBBitVec.Fold = new_instancemethod(_openbabel.OBBitVec_Fold, None, OBBitVec) OBBitVec.FirstBit = new_instancemethod(_openbabel.OBBitVec_FirstBit, None, OBBitVec) OBBitVec.NextBit = new_instancemethod(_openbabel.OBBitVec_NextBit, None, OBBitVec) OBBitVec.EndBit = new_instancemethod(_openbabel.OBBitVec_EndBit, None, OBBitVec) OBBitVec.GetSize = new_instancemethod(_openbabel.OBBitVec_GetSize, None, OBBitVec) OBBitVec.CountBits = new_instancemethod(_openbabel.OBBitVec_CountBits, None, OBBitVec) OBBitVec.IsEmpty = new_instancemethod(_openbabel.OBBitVec_IsEmpty, None, OBBitVec) OBBitVec.Resize = new_instancemethod(_openbabel.OBBitVec_Resize, None, OBBitVec) OBBitVec.ResizeWords = new_instancemethod(_openbabel.OBBitVec_ResizeWords, None, OBBitVec) OBBitVec.BitIsSet = new_instancemethod(_openbabel.OBBitVec_BitIsSet, None, OBBitVec) OBBitVec.FromVecInt = new_instancemethod(_openbabel.OBBitVec_FromVecInt, None, OBBitVec) OBBitVec.FromString = new_instancemethod(_openbabel.OBBitVec_FromString, None, OBBitVec) OBBitVec.ToVecInt = new_instancemethod(_openbabel.OBBitVec_ToVecInt, None, OBBitVec) OBBitVec.Clear = new_instancemethod(_openbabel.OBBitVec_Clear, None, OBBitVec) OBBitVec.Negate = new_instancemethod(_openbabel.OBBitVec_Negate, None, OBBitVec) OBBitVec.GetWords = new_instancemethod(_openbabel.OBBitVec_GetWords, None, OBBitVec) OBBitVec.__iand__ = new_instancemethod(_openbabel.OBBitVec___iand__, None, OBBitVec) OBBitVec.__ior__ = new_instancemethod(_openbabel.OBBitVec___ior__, None, OBBitVec) OBBitVec.__ixor__ = new_instancemethod(_openbabel.OBBitVec___ixor__, None, OBBitVec) OBBitVec.__isub__ = new_instancemethod(_openbabel.OBBitVec___isub__, None, OBBitVec) OBBitVec.__iadd__ = new_instancemethod(_openbabel.OBBitVec___iadd__, None, OBBitVec) OBBitVec_swigregister = _openbabel.OBBitVec_swigregister OBBitVec_swigregister(OBBitVec) def Tanimoto(bv1, bv2): return _openbabel.Tanimoto(bv1, bv2) Tanimoto = _openbabel.Tanimoto def OBReleaseVersion(): return _openbabel.OBReleaseVersion() OBReleaseVersion = _openbabel.OBReleaseVersion UndefinedData = _openbabel.UndefinedData PairData = _openbabel.PairData EnergyData = _openbabel.EnergyData CommentData = _openbabel.CommentData ConformerData = _openbabel.ConformerData ExternalBondData = _openbabel.ExternalBondData RotamerList = _openbabel.RotamerList VirtualBondData = _openbabel.VirtualBondData RingData = _openbabel.RingData TorsionData = _openbabel.TorsionData AngleData = _openbabel.AngleData SerialNums = _openbabel.SerialNums UnitCell = _openbabel.UnitCell SpinData = _openbabel.SpinData ChargeData = _openbabel.ChargeData SymmetryData = _openbabel.SymmetryData OccupationData = _openbabel.OccupationData DensityData = _openbabel.DensityData ElectronicData = _openbabel.ElectronicData VibrationData = _openbabel.VibrationData RotationData = _openbabel.RotationData NuclearData = _openbabel.NuclearData SetData = _openbabel.SetData GridData = _openbabel.GridData VectorData = _openbabel.VectorData MatrixData = _openbabel.MatrixData StereoData = _openbabel.StereoData DOSData = _openbabel.DOSData ElectronicTransitionData = _openbabel.ElectronicTransitionData CustomData0 = _openbabel.CustomData0 CustomData1 = _openbabel.CustomData1 CustomData2 = _openbabel.CustomData2 CustomData3 = _openbabel.CustomData3 CustomData4 = _openbabel.CustomData4 CustomData5 = _openbabel.CustomData5 CustomData6 = _openbabel.CustomData6 CustomData7 = _openbabel.CustomData7 CustomData8 = _openbabel.CustomData8 CustomData9 = _openbabel.CustomData9 CustomData10 = _openbabel.CustomData10 CustomData11 = _openbabel.CustomData11 CustomData12 = _openbabel.CustomData12 CustomData13 = _openbabel.CustomData13 CustomData14 = _openbabel.CustomData14 CustomData15 = _openbabel.CustomData15 any = _openbabel.any fileformatInput = _openbabel.fileformatInput userInput = _openbabel.userInput perceived = _openbabel.perceived external = _openbabel.external local = _openbabel.local class OBGenericData(object): thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag') __repr__ = _swig_repr def __init__(self, *args): _openbabel.OBGenericData_swiginit(self, _openbabel.new_OBGenericData(*args)) __swig_destroy__ = _openbabel.delete_OBGenericData OBGenericData.Clone = new_instancemethod(_openbabel.OBGenericData_Clone, None, OBGenericData) OBGenericData.SetAttribute = new_instancemethod(_openbabel.OBGenericData_SetAttribute, None, OBGenericData) OBGenericData.SetOrigin = new_instancemethod(_openbabel.OBGenericData_SetOrigin, None, OBGenericData) OBGenericData.GetAttribute = new_instancemethod(_openbabel.OBGenericData_GetAttribute, None, OBGenericData) OBGenericData.GetDataType = new_instancemethod(_openbabel.OBGenericData_GetDataType, None, OBGenericData) OBGenericData.GetValue = new_instancemethod(_openbabel.OBGenericData_GetValue, None, OBGenericData) OBGenericData.GetOrigin = new_instancemethod(_openbabel.OBGenericData_GetOrigin, None, OBGenericData) OBGenericData_swigregister = _openbabel.OBGenericData_swigregister OBGenericData_swigregister(OBGenericData) class OBBase(object): thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag') __repr__ = _swig_repr __swig_destroy__ = _openbabel.delete_OBBase ClassDescription = staticmethod(_openbabel.OBBase_ClassDescription) def __init__(self): _openbabel.OBBase_swiginit(self, _openbabel.new_OBBase()) OBBase.Clear = new_instancemethod(_openbabel.OBBase_Clear, None, OBBase) OBBase.DoTransformations = new_instancemethod(_openbabel.OBBase_DoTransformations, None, OBBase) OBBase.GetTitle = new_instancemethod(_openbabel.OBBase_GetTitle, None, OBBase) OBBase.SetTitle = new_instancemethod(_openbabel.OBBase_SetTitle, None, OBBase) OBBase.HasData = new_instancemethod(_openbabel.OBBase_HasData, None, OBBase) OBBase.DeleteData = new_instancemethod(_openbabel.OBBase_DeleteData, None, OBBase) OBBase.CloneData = new_instancemethod(_openbabel.OBBase_CloneData, None, OBBase) OBBase.DataSize = new_instancemethod(_openbabel.OBBase_DataSize, None, OBBase) OBBase.GetAllData = new_instancemethod(_openbabel.OBBase_GetAllData, None, OBBase) OBBase.GetData = new_instancemethod(_openbabel.OBBase_GetData, None, OBBase) OBBase.BeginData = new_instancemethod(_openbabel.OBBase_BeginData, None, OBBase) OBBase.EndData = new_instancemethod(_openbabel.OBBase_EndData, None, OBBase) OBBase_swigregister = _openbabel.OBBase_swigregister OBBase_swigregister(OBBase) def OBBase_ClassDescription(): return _openbabel.OBBase_ClassDescription() OBBase_ClassDescription = _openbabel.OBBase_ClassDescription class OBCommentData(OBGenericData): thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag') __repr__ = _swig_repr def __init__(self, *args): _openbabel.OBCommentData_swiginit(self, _openbabel.new_OBCommentData(*args)) __swig_destroy__ = _openbabel.delete_OBCommentData OBCommentData.SetData = new_instancemethod(_openbabel.OBCommentData_SetData, None, OBCommentData) OBCommentData.GetData = new_instancemethod(_openbabel.OBCommentData_GetData, None, OBCommentData) OBCommentData_swigregister = _openbabel.OBCommentData_swigregister OBCommentData_swigregister(OBCommentData) class OBExternalBond(object): thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag') __repr__ = _swig_repr def __init__(self, *args): _openbabel.OBExternalBond_swiginit(self, _openbabel.new_OBExternalBond(*args)) __swig_destroy__ = _openbabel.delete_OBExternalBond OBExternalBond.GetIdx = new_instancemethod(_openbabel.OBExternalBond_GetIdx, None, OBExternalBond) OBExternalBond.GetAtom = new_instancemethod(_openbabel.OBExternalBond_GetAtom, None, OBExternalBond) OBExternalBond.GetBond = new_instancemethod(_openbabel.OBExternalBond_GetBond, None, OBExternalBond) OBExternalBond.SetIdx = new_instancemethod(_openbabel.OBExternalBond_SetIdx, None, OBExternalBond) OBExternalBond.SetAtom = new_instancemethod(_openbabel.OBExternalBond_SetAtom, None, OBExternalBond) OBExternalBond.SetBond = new_instancemethod(_openbabel.OBExternalBond_SetBond, None, OBExternalBond) OBExternalBond_swigregister = _openbabel.OBExternalBond_swigregister OBExternalBond_swigregister(OBExternalBond) class OBExternalBondData(OBGenericData): thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag') __repr__ = _swig_repr def __init__(self): _openbabel.OBExternalBondData_swiginit(self, _openbabel.new_OBExternalBondData()) __swig_destroy__ = _openbabel.delete_OBExternalBondData OBExternalBondData.SetData = new_instancemethod(_openbabel.OBExternalBondData_SetData, None, OBExternalBondData) OBExternalBondData.GetData = new_instancemethod(_openbabel.OBExternalBondData_GetData, None, OBExternalBondData) OBExternalBondData_swigregister = _openbabel.OBExternalBondData_swigregister OBExternalBondData_swigregister(OBExternalBondData) class OBPairData(OBGenericData): thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag') __repr__ = _swig_repr def __init__(self): _openbabel.OBPairData_swiginit(self, _openbabel.new_OBPairData()) __swig_destroy__ = _openbabel.delete_OBPairData OBPairData.SetValue = new_instancemethod(_openbabel.OBPairData_SetValue, None, OBPairData) OBPairData_swigregister = _openbabel.OBPairData_swigregister OBPairData_swigregister(OBPairData) class OBSetData(OBGenericData): thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag') __repr__ = _swig_repr def __init__(self): _openbabel.OBSetData_swiginit(self, _openbabel.new_OBSetData()) __swig_destroy__ = _openbabel.delete_OBSetData OBSetData.AddData = new_instancemethod(_openbabel.OBSetData_AddData, None, OBSetData) OBSetData.SetData = new_instancemethod(_openbabel.OBSetData_SetData, None, OBSetData) OBSetData.GetData = new_instancemethod(_openbabel.OBSetData_GetData, None, OBSetData) OBSetData.GetBegin = new_instancemethod(_openbabel.OBSetData_GetBegin, None, OBSetData) OBSetData.GetEnd = new_instancemethod(_openbabel.OBSetData_GetEnd, None, OBSetData) OBSetData.DeleteData = new_instancemethod(_openbabel.OBSetData_DeleteData, None, OBSetData) OBSetData_swigregister = _openbabel.OBSetData_swigregister OBSetData_swigregister(OBSetData) class OBVirtualBond(OBGenericData): thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag') __repr__ = _swig_repr def __init__(self, *args): _openbabel.OBVirtualBond_swiginit(self, _openbabel.new_OBVirtualBond(*args)) __swig_destroy__ = _openbabel.delete_OBVirtualBond OBVirtualBond.GetBgn = new_instancemethod(_openbabel.OBVirtualBond_GetBgn, None, OBVirtualBond) OBVirtualBond.GetEnd = new_instancemethod(_openbabel.OBVirtualBond_GetEnd, None, OBVirtualBond) OBVirtualBond.GetOrder = new_instancemethod(_openbabel.OBVirtualBond_GetOrder, None, OBVirtualBond) OBVirtualBond.GetStereo = new_instancemethod(_openbabel.OBVirtualBond_GetStereo, None, OBVirtualBond) OBVirtualBond_swigregister = _openbabel.OBVirtualBond_swigregister OBVirtualBond_swigregister(OBVirtualBond) class OBRingData(OBGenericData): thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag') __repr__ = _swig_repr def __init__(self, *args): _openbabel.OBRingData_swiginit(self, _openbabel.new_OBRingData(*args)) __swig_destroy__ = _openbabel.delete_OBRingData OBRingData.SetData = new_instancemethod(_openbabel.OBRingData_SetData, None, OBRingData) OBRingData.PushBack = new_instancemethod(_openbabel.OBRingData_PushBack, None, OBRingData) OBRingData.GetData = new_instancemethod(_openbabel.OBRingData_GetData, None, OBRingData) OBRingData.BeginRings = new_instancemethod(_openbabel.OBRingData_BeginRings, None, OBRingData) OBRingData.EndRings = new_instancemethod(_openbabel.OBRingData_EndRings, None, OBRingData) OBRingData.BeginRing = new_instancemethod(_openbabel.OBRingData_BeginRing, None, OBRingData) OBRingData.NextRing = new_instancemethod(_openbabel.OBRingData_NextRing, None, OBRingData) OBRingData_swigregister = _openbabel.OBRingData_swigregister OBRingData_swigregister(OBRingData) class OBUnitCell(OBGenericData): thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag') __repr__ = _swig_repr Undefined = _openbabel.OBUnitCell_Undefined Triclinic = _openbabel.OBUnitCell_Triclinic Monoclinic = _openbabel.OBUnitCell_Monoclinic Orthorhombic = _openbabel.OBUnitCell_Orthorhombic Tetragonal = _openbabel.OBUnitCell_Tetragonal Rhombohedral = _openbabel.OBUnitCell_Rhombohedral Hexagonal = _openbabel.OBUnitCell_Hexagonal Cubic = _openbabel.OBUnitCell_Cubic def __init__(self, *args): _openbabel.OBUnitCell_swiginit(self, _openbabel.new_OBUnitCell(*args)) __swig_destroy__ = _openbabel.delete_OBUnitCell OBUnitCell.SetData = new_instancemethod(_openbabel.OBUnitCell_SetData, None, OBUnitCell) OBUnitCell.SetOffset = new_instancemethod(_openbabel.OBUnitCell_SetOffset, None, OBUnitCell) OBUnitCell.SetSpaceGroup = new_instancemethod(_openbabel.OBUnitCell_SetSpaceGroup, None, OBUnitCell) OBUnitCell.SetLatticeType = new_instancemethod(_openbabel.OBUnitCell_SetLatticeType, None, OBUnitCell) OBUnitCell.FillUnitCell = new_instancemethod(_openbabel.OBUnitCell_FillUnitCell, None, OBUnitCell) OBUnitCell.GetA = new_instancemethod(_openbabel.OBUnitCell_GetA, None, OBUnitCell) OBUnitCell.GetB = new_instancemethod(_openbabel.OBUnitCell_GetB, None, OBUnitCell) OBUnitCell.GetC = new_instancemethod(_openbabel.OBUnitCell_GetC, None, OBUnitCell) OBUnitCell.GetAlpha = new_instancemethod(_openbabel.OBUnitCell_GetAlpha, None, OBUnitCell) OBUnitCell.GetBeta = new_instancemethod(_openbabel.OBUnitCell_GetBeta, None, OBUnitCell) OBUnitCell.GetGamma = new_instancemethod(_openbabel.OBUnitCell_GetGamma, None, OBUnitCell) OBUnitCell.GetOffset = new_instancemethod(_openbabel.OBUnitCell_GetOffset, None, OBUnitCell) OBUnitCell.GetSpaceGroup = new_instancemethod(_openbabel.OBUnitCell_GetSpaceGroup, None, OBUnitCell) OBUnitCell.GetSpaceGroupName = new_instancemethod(_openbabel.OBUnitCell_GetSpaceGroupName, None, OBUnitCell) OBUnitCell.GetLatticeType = new_instancemethod(_openbabel.OBUnitCell_GetLatticeType, None, OBUnitCell) OBUnitCell.GetCellVectors = new_instancemethod(_openbabel.OBUnitCell_GetCellVectors, None, OBUnitCell) OBUnitCell.GetCellMatrix = new_instancemethod(_openbabel.OBUnitCell_GetCellMatrix, None, OBUnitCell) OBUnitCell.GetOrthoMatrix = new_instancemethod(_openbabel.OBUnitCell_GetOrthoMatrix, None, OBUnitCell) OBUnitCell.GetOrientationMatrix = new_instancemethod(_openbabel.OBUnitCell_GetOrientationMatrix, None, OBUnitCell) OBUnitCell.GetFractionalMatrix = new_instancemethod(_openbabel.OBUnitCell_GetFractionalMatrix, None, OBUnitCell) OBUnitCell.FractionalToCartesian = new_instancemethod(_openbabel.OBUnitCell_FractionalToCartesian, None, OBUnitCell) OBUnitCell.CartesianToFractional = new_instancemethod(_openbabel.OBUnitCell_CartesianToFractional, None, OBUnitCell) OBUnitCell.WrapCartesianCoordinate = new_instancemethod(_openbabel.OBUnitCell_WrapCartesianCoordinate, None, OBUnitCell) OBUnitCell.WrapFractionalCoordinate = new_instancemethod(_openbabel.OBUnitCell_WrapFractionalCoordinate, None, OBUnitCell) OBUnitCell.UnwrapCartesianNear = new_instancemethod(_openbabel.OBUnitCell_UnwrapCartesianNear, None, OBUnitCell) OBUnitCell.UnwrapFractionalNear = new_instancemethod(_openbabel.OBUnitCell_UnwrapFractionalNear, None, OBUnitCell) OBUnitCell.MinimumImageCartesian = new_instancemethod(_openbabel.OBUnitCell_MinimumImageCartesian, None, OBUnitCell) OBUnitCell.MinimumImageFractional = new_instancemethod(_openbabel.OBUnitCell_MinimumImageFractional, None, OBUnitCell) OBUnitCell.GetSpaceGroupNumber = new_instancemethod(_openbabel.OBUnitCell_GetSpaceGroupNumber, None, OBUnitCell) OBUnitCell.GetCellVolume = new_instancemethod(_openbabel.OBUnitCell_GetCellVolume, None, OBUnitCell) OBUnitCell_swigregister = _openbabel.OBUnitCell_swigregister OBUnitCell_swigregister(OBUnitCell) class OBConformerData(OBGenericData): thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag') __repr__ = _swig_repr def __init__(self, *args): _openbabel.OBConformerData_swiginit(self, _openbabel.new_OBConformerData(*args)) __swig_destroy__ = _openbabel.delete_OBConformerData OBConformerData.SetDimension = new_instancemethod(_openbabel.OBConformerData_SetDimension, None, OBConformerData) OBConformerData.SetEnergies = new_instancemethod(_openbabel.OBConformerData_SetEnergies, None, OBConformerData) OBConformerData.SetForces = new_instancemethod(_openbabel.OBConformerData_SetForces, None, OBConformerData) OBConformerData.SetVelocities = new_instancemethod(_openbabel.OBConformerData_SetVelocities, None, OBConformerData) OBConformerData.SetDisplacements = new_instancemethod(_openbabel.OBConformerData_SetDisplacements, None, OBConformerData) OBConformerData.SetData = new_instancemethod(_openbabel.OBConformerData_SetData, None, OBConformerData) OBConformerData.GetDimension = new_instancemethod(_openbabel.OBConformerData_GetDimension, None, OBConformerData) OBConformerData.GetEnergies = new_instancemethod(_openbabel.OBConformerData_GetEnergies, None, OBConformerData) OBConformerData.GetForces = new_instancemethod(_openbabel.OBConformerData_GetForces, None, OBConformerData) OBConformerData.GetVelocities = new_instancemethod(_openbabel.OBConformerData_GetVelocities, None, OBConformerData) OBConformerData.GetDisplacements = new_instancemethod(_openbabel.OBConformerData_GetDisplacements, None, OBConformerData) OBConformerData.GetData = new_instancemethod(_openbabel.OBConformerData_GetData, None, OBConformerData) OBConformerData_swigregister = _openbabel.OBConformerData_swigregister OBConformerData_swigregister(OBConformerData) class OBSymmetryData(OBGenericData): thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag') __repr__ = _swig_repr def __init__(self, *args): _openbabel.OBSymmetryData_swiginit(self, _openbabel.new_OBSymmetryData(*args)) __swig_destroy__ = _openbabel.delete_OBSymmetryData OBSymmetryData.SetData = new_instancemethod(_openbabel.OBSymmetryData_SetData, None, OBSymmetryData) OBSymmetryData.SetPointGroup = new_instancemethod(_openbabel.OBSymmetryData_SetPointGroup, None, OBSymmetryData) OBSymmetryData.SetSpaceGroup = new_instancemethod(_openbabel.OBSymmetryData_SetSpaceGroup, None, OBSymmetryData) OBSymmetryData.GetPointGroup = new_instancemethod(_openbabel.OBSymmetryData_GetPointGroup, None, OBSymmetryData) OBSymmetryData.GetSpaceGroup = new_instancemethod(_openbabel.OBSymmetryData_GetSpaceGroup, None, OBSymmetryData) OBSymmetryData_swigregister = _openbabel.OBSymmetryData_swigregister OBSymmetryData_swigregister(OBSymmetryData) class OBTorsion(object): thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag') __repr__ = _swig_repr def __init__(self, arg2): _openbabel.OBTorsion_swiginit(self, _openbabel.new_OBTorsion(arg2)) __swig_destroy__ = _openbabel.delete_OBTorsion OBTorsion.Clear = new_instancemethod(_openbabel.OBTorsion_Clear, None, OBTorsion) OBTorsion.Empty = new_instancemethod(_openbabel.OBTorsion_Empty, None, OBTorsion) OBTorsion.AddTorsion = new_instancemethod(_openbabel.OBTorsion_AddTorsion, None, OBTorsion) OBTorsion.SetAngle = new_instancemethod(_openbabel.OBTorsion_SetAngle, None, OBTorsion) OBTorsion.SetData = new_instancemethod(_openbabel.OBTorsion_SetData, None, OBTorsion) OBTorsion.GetAngle = new_instancemethod(_openbabel.OBTorsion_GetAngle, None, OBTorsion) OBTorsion.GetBondIdx = new_instancemethod(_openbabel.OBTorsion_GetBondIdx, None, OBTorsion) OBTorsion.GetSize = new_instancemethod(_openbabel.OBTorsion_GetSize, None, OBTorsion) OBTorsion.GetBC = new_instancemethod(_openbabel.OBTorsion_GetBC, None, OBTorsion) OBTorsion.GetADs = new_instancemethod(_openbabel.OBTorsion_GetADs, None, OBTorsion) OBTorsion.IsProtonRotor = new_instancemethod(_openbabel.OBTorsion_IsProtonRotor, None, OBTorsion) OBTorsion_swigregister = _openbabel.OBTorsion_swigregister OBTorsion_swigregister(OBTorsion) class OBTorsionData(OBGenericData): thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag') def __init__(self, *args, **kwargs): raise AttributeError("No constructor defined") __repr__ = _swig_repr __swig_destroy__ = _openbabel.delete_OBTorsionData OBTorsionData.Clear = new_instancemethod(_openbabel.OBTorsionData_Clear, None, OBTorsionData) OBTorsionData.GetData = new_instancemethod(_openbabel.OBTorsionData_GetData, None, OBTorsionData) OBTorsionData.GetSize = new_instancemethod(_openbabel.OBTorsionData_GetSize, None, OBTorsionData) OBTorsionData.SetData = new_instancemethod(_openbabel.OBTorsionData_SetData, None, OBTorsionData) OBTorsionData.FillTorsionArray = new_instancemethod(_openbabel.OBTorsionData_FillTorsionArray, None, OBTorsionData) OBTorsionData_swigregister = _openbabel.OBTorsionData_swigregister OBTorsionData_swigregister(OBTorsionData) class OBAngle(object): thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag') __repr__ = _swig_repr def __init__(self, arg2): _openbabel.OBAngle_swiginit(self, _openbabel.new_OBAngle(arg2)) __swig_destroy__ = _openbabel.delete_OBAngle OBAngle.__eq__ = new_instancemethod(_openbabel.OBAngle___eq__, None, OBAngle) OBAngle.Clear = new_instancemethod(_openbabel.OBAngle_Clear, None, OBAngle) OBAngle.GetAngle = new_instancemethod(_openbabel.OBAngle_GetAngle, None, OBAngle) OBAngle.SetAngle = new_instancemethod(_openbabel.OBAngle_SetAngle, None, OBAngle) OBAngle.SetAtoms = new_instancemethod(_openbabel.OBAngle_SetAtoms, None, OBAngle) OBAngle_swigregister = _openbabel.OBAngle_swigregister OBAngle_swigregister(OBAngle) class OBAngleData(OBGenericData): thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag') def __init__(self, *args, **kwargs): raise AttributeError("No constructor defined") __repr__ = _swig_repr __swig_destroy__ = _openbabel.delete_OBAngleData OBAngleData.Clear = new_instancemethod(_openbabel.OBAngleData_Clear, None, OBAngleData) OBAngleData.FillAngleArray = new_instancemethod(_openbabel.OBAngleData_FillAngleArray, None, OBAngleData) OBAngleData.SetData = new_instancemethod(_openbabel.OBAngleData_SetData, None, OBAngleData) OBAngleData.GetSize = new_instancemethod(_openbabel.OBAngleData_GetSize, None, OBAngleData) OBAngleData_swigregister = _openbabel.OBAngleData_swigregister OBAngleData_swigregister(OBAngleData) class OBSerialNums(OBGenericData): thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag') __repr__ = _swig_repr def __init__(self, *args): _openbabel.OBSerialNums_swiginit(self, _openbabel.new_OBSerialNums(*args)) __swig_destroy__ = _openbabel.delete_OBSerialNums OBSerialNums.GetData = new_instancemethod(_openbabel.OBSerialNums_GetData, None, OBSerialNums) OBSerialNums.SetData = new_instancemethod(_openbabel.OBSerialNums_SetData, None, OBSerialNums) OBSerialNums_swigregister = _openbabel.OBSerialNums_swigregister OBSerialNums_swigregister(OBSerialNums) class OBVibrationData(OBGenericData): thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag') __repr__ = _swig_repr def __init__(self): _openbabel.OBVibrationData_swiginit(self, _openbabel.new_OBVibrationData()) __swig_destroy__ = _openbabel.delete_OBVibrationData OBVibrationData.SetData = new_instancemethod(_openbabel.OBVibrationData_SetData, None, OBVibrationData) OBVibrationData.GetLx = new_instancemethod(_openbabel.OBVibrationData_GetLx, None, OBVibrationData) OBVibrationData.GetFrequencies = new_instancemethod(_openbabel.OBVibrationData_GetFrequencies, None, OBVibrationData) OBVibrationData.GetIntensities = new_instancemethod(_openbabel.OBVibrationData_GetIntensities, None, OBVibrationData) OBVibrationData.GetRamanActivities = new_instancemethod(_openbabel.OBVibrationData_GetRamanActivities, None, OBVibrationData) OBVibrationData.GetNumberOfFrequencies = new_instancemethod(_openbabel.OBVibrationData_GetNumberOfFrequencies, None, OBVibrationData) OBVibrationData_swigregister = _openbabel.OBVibrationData_swigregister OBVibrationData_swigregister(OBVibrationData) class OBDOSData(OBGenericData): thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag') __repr__ = _swig_repr def __init__(self): _openbabel.OBDOSData_swiginit(self, _openbabel.new_OBDOSData()) __swig_destroy__ = _openbabel.delete_OBDOSData OBDOSData.SetData = new_instancemethod(_openbabel.OBDOSData_SetData, None, OBDOSData) OBDOSData.GetFermiEnergy = new_instancemethod(_openbabel.OBDOSData_GetFermiEnergy, None, OBDOSData) OBDOSData.GetEnergies = new_instancemethod(_openbabel.OBDOSData_GetEnergies, None, OBDOSData) OBDOSData.GetDensities = new_instancemethod(_openbabel.OBDOSData_GetDensities, None, OBDOSData) OBDOSData.GetIntegration = new_instancemethod(_openbabel.OBDOSData_GetIntegration, None, OBDOSData) OBDOSData_swigregister = _openbabel.OBDOSData_swigregister OBDOSData_swigregister(OBDOSData) class OBOrbital(object): thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag') __repr__ = _swig_repr def __init__(self): _openbabel.OBOrbital_swiginit(self, _openbabel.new_OBOrbital()) __swig_destroy__ = _openbabel.delete_OBOrbital OBOrbital.SetData = new_instancemethod(_openbabel.OBOrbital_SetData, None, OBOrbital) OBOrbital.GetEnergy = new_instancemethod(_openbabel.OBOrbital_GetEnergy, None, OBOrbital) OBOrbital.GetOccupation = new_instancemethod(_openbabel.OBOrbital_GetOccupation, None, OBOrbital) OBOrbital.GetSymbol = new_instancemethod(_openbabel.OBOrbital_GetSymbol, None, OBOrbital) OBOrbital_swigregister = _openbabel.OBOrbital_swigregister OBOrbital_swigregister(OBOrbital) class OBOrbitalData(OBGenericData): thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag') __repr__ = _swig_repr def __init__(self): _openbabel.OBOrbitalData_swiginit(self, _openbabel.new_OBOrbitalData()) __swig_destroy__ = _openbabel.delete_OBOrbitalData OBOrbitalData.SetAlphaOrbitals = new_instancemethod(_openbabel.OBOrbitalData_SetAlphaOrbitals, None, OBOrbitalData) OBOrbitalData.SetBetaOrbitals = new_instancemethod(_openbabel.OBOrbitalData_SetBetaOrbitals, None, OBOrbitalData) OBOrbitalData.SetHOMO = new_instancemethod(_openbabel.OBOrbitalData_SetHOMO, None, OBOrbitalData) OBOrbitalData.SetOpenShell = new_instancemethod(_openbabel.OBOrbitalData_SetOpenShell, None, OBOrbitalData) OBOrbitalData.IsOpenShell = new_instancemethod(_openbabel.OBOrbitalData_IsOpenShell, None, OBOrbitalData) OBOrbitalData.GetAlphaHOMO = new_instancemethod(_openbabel.OBOrbitalData_GetAlphaHOMO, None, OBOrbitalData) OBOrbitalData.GetBetaHOMO = new_instancemethod(_openbabel.OBOrbitalData_GetBetaHOMO, None, OBOrbitalData) OBOrbitalData.GetAlphaOrbitals = new_instancemethod(_openbabel.OBOrbitalData_GetAlphaOrbitals, None, OBOrbitalData) OBOrbitalData.GetBetaOrbitals = new_instancemethod(_openbabel.OBOrbitalData_GetBetaOrbitals, None, OBOrbitalData) OBOrbitalData.LoadClosedShellOrbitals = new_instancemethod(_openbabel.OBOrbitalData_LoadClosedShellOrbitals, None, OBOrbitalData) OBOrbitalData.LoadAlphaOrbitals = new_instancemethod(_openbabel.OBOrbitalData_LoadAlphaOrbitals, None, OBOrbitalData) OBOrbitalData.LoadBetaOrbitals = new_instancemethod(_openbabel.OBOrbitalData_LoadBetaOrbitals, None, OBOrbitalData) OBOrbitalData_swigregister = _openbabel.OBOrbitalData_swigregister OBOrbitalData_swigregister(OBOrbitalData) class OBElectronicTransitionData(OBGenericData): thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag') __repr__ = _swig_repr def __init__(self): _openbabel.OBElectronicTransitionData_swiginit(self, _openbabel.new_OBElectronicTransitionData()) __swig_destroy__ = _openbabel.delete_OBElectronicTransitionData OBElectronicTransitionData.SetData = new_instancemethod(_openbabel.OBElectronicTransitionData_SetData, None, OBElectronicTransitionData) OBElectronicTransitionData.SetEDipole = new_instancemethod(_openbabel.OBElectronicTransitionData_SetEDipole, None, OBElectronicTransitionData) OBElectronicTransitionData.SetRotatoryStrengthsVelocity = new_instancemethod(_openbabel.OBElectronicTransitionData_SetRotatoryStrengthsVelocity, None, OBElectronicTransitionData) OBElectronicTransitionData.SetRotatoryStrengthsLength = new_instancemethod(_openbabel.OBElectronicTransitionData_SetRotatoryStrengthsLength, None, OBElectronicTransitionData) OBElectronicTransitionData.GetWavelengths = new_instancemethod(_openbabel.OBElectronicTransitionData_GetWavelengths, None, OBElectronicTransitionData) OBElectronicTransitionData.GetForces = new_instancemethod(_openbabel.OBElectronicTransitionData_GetForces, None, OBElectronicTransitionData) OBElectronicTransitionData.GetEDipole = new_instancemethod(_openbabel.OBElectronicTransitionData_GetEDipole, None, OBElectronicTransitionData) OBElectronicTransitionData.GetRotatoryStrengthsVelocity = new_instancemethod(_openbabel.OBElectronicTransitionData_GetRotatoryStrengthsVelocity, None, OBElectronicTransitionData) OBElectronicTransitionData.GetRotatoryStrengthsLength = new_instancemethod(_openbabel.OBElectronicTransitionData_GetRotatoryStrengthsLength, None, OBElectronicTransitionData) OBElectronicTransitionData_swigregister = _openbabel.OBElectronicTransitionData_swigregister OBElectronicTransitionData_swigregister(OBElectronicTransitionData) class OBRotationData(OBGenericData): thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag') __repr__ = _swig_repr UNKNOWN = _openbabel.OBRotationData_UNKNOWN ASYMMETRIC = _openbabel.OBRotationData_ASYMMETRIC SYMMETRIC = _openbabel.OBRotationData_SYMMETRIC LINEAR = _openbabel.OBRotationData_LINEAR def __init__(self): _openbabel.OBRotationData_swiginit(self, _openbabel.new_OBRotationData()) __swig_destroy__ = _openbabel.delete_OBRotationData OBRotationData.SetData = new_instancemethod(_openbabel.OBRotationData_SetData, None, OBRotationData) OBRotationData.GetRotConsts = new_instancemethod(_openbabel.OBRotationData_GetRotConsts, None, OBRotationData) OBRotationData.GetSymmetryNumber = new_instancemethod(_openbabel.OBRotationData_GetSymmetryNumber, None, OBRotationData) OBRotationData.GetRotorType = new_instancemethod(_openbabel.OBRotationData_GetRotorType, None, OBRotationData) OBRotationData_swigregister = _openbabel.OBRotationData_swigregister OBRotationData_swigregister(OBRotationData) class OBVectorData(OBGenericData): thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag') __repr__ = _swig_repr def __init__(self): _openbabel.OBVectorData_swiginit(self, _openbabel.new_OBVectorData()) __swig_destroy__ = _openbabel.delete_OBVectorData OBVectorData.SetData = new_instancemethod(_openbabel.OBVectorData_SetData, None, OBVectorData) OBVectorData.GetData = new_instancemethod(_openbabel.OBVectorData_GetData, None, OBVectorData) OBVectorData_swigregister = _openbabel.OBVectorData_swigregister OBVectorData_swigregister(OBVectorData) class OBMatrixData(OBGenericData): thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag') __repr__ = _swig_repr def __init__(self): _openbabel.OBMatrixData_swiginit(self, _openbabel.new_OBMatrixData()) __swig_destroy__ = _openbabel.delete_OBMatrixData OBMatrixData.SetData = new_instancemethod(_openbabel.OBMatrixData_SetData, None, OBMatrixData) OBMatrixData.GetData = new_instancemethod(_openbabel.OBMatrixData_GetData, None, OBMatrixData) OBMatrixData_swigregister = _openbabel.OBMatrixData_swigregister OBMatrixData_swigregister(OBMatrixData) class OBFreeGridPoint(object): thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag') __repr__ = _swig_repr def __init__(self, *args): _openbabel.OBFreeGridPoint_swiginit(self, _openbabel.new_OBFreeGridPoint(*args)) __swig_destroy__ = _openbabel.delete_OBFreeGridPoint OBFreeGridPoint.GetX = new_instancemethod(_openbabel.OBFreeGridPoint_GetX, None, OBFreeGridPoint) OBFreeGridPoint.GetY = new_instancemethod(_openbabel.OBFreeGridPoint_GetY, None, OBFreeGridPoint) OBFreeGridPoint.GetZ = new_instancemethod(_openbabel.OBFreeGridPoint_GetZ, None, OBFreeGridPoint) OBFreeGridPoint.GetV = new_instancemethod(_openbabel.OBFreeGridPoint_GetV, None, OBFreeGridPoint) OBFreeGridPoint.SetX = new_instancemethod(_openbabel.OBFreeGridPoint_SetX, None, OBFreeGridPoint) OBFreeGridPoint.SetY = new_instancemethod(_openbabel.OBFreeGridPoint_SetY, None, OBFreeGridPoint) OBFreeGridPoint.SetZ = new_instancemethod(_openbabel.OBFreeGridPoint_SetZ, None, OBFreeGridPoint) OBFreeGridPoint.SetV = new_instancemethod(_openbabel.OBFreeGridPoint_SetV, None, OBFreeGridPoint) OBFreeGridPoint_swigregister = _openbabel.OBFreeGridPoint_swigregister OBFreeGridPoint_swigregister(OBFreeGridPoint) class OBFreeGrid(OBGenericData): thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag') __repr__ = _swig_repr def __init__(self): _openbabel.OBFreeGrid_swiginit(self, _openbabel.new_OBFreeGrid()) __swig_destroy__ = _openbabel.delete_OBFreeGrid OBFreeGrid.NumPoints = new_instancemethod(_openbabel.OBFreeGrid_NumPoints, None, OBFreeGrid) OBFreeGrid.AddPoint = new_instancemethod(_openbabel.OBFreeGrid_AddPoint, None, OBFreeGrid) OBFreeGrid.BeginPoints = new_instancemethod(_openbabel.OBFreeGrid_BeginPoints, None, OBFreeGrid) OBFreeGrid.EndPoints = new_instancemethod(_openbabel.OBFreeGrid_EndPoints, None, OBFreeGrid) OBFreeGrid.BeginPoint = new_instancemethod(_openbabel.OBFreeGrid_BeginPoint, None, OBFreeGrid) OBFreeGrid.NextPoint = new_instancemethod(_openbabel.OBFreeGrid_NextPoint, None, OBFreeGrid) OBFreeGrid.Clear = new_instancemethod(_openbabel.OBFreeGrid_Clear, None, OBFreeGrid) OBFreeGrid_swigregister = _openbabel.OBFreeGrid_swigregister OBFreeGrid_swigregister(OBFreeGrid) class OBPcharge(OBGenericData): thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag') __repr__ = _swig_repr def __init__(self): _openbabel.OBPcharge_swiginit(self, _openbabel.new_OBPcharge()) __swig_destroy__ = _openbabel.delete_OBPcharge OBPcharge.NumPartialCharges = new_instancemethod(_openbabel.OBPcharge_NumPartialCharges, None, OBPcharge) OBPcharge.AddPartialCharge = new_instancemethod(_openbabel.OBPcharge_AddPartialCharge, None, OBPcharge) OBPcharge.GetPartialCharge = new_instancemethod(_openbabel.OBPcharge_GetPartialCharge, None, OBPcharge) OBPcharge_swigregister = _openbabel.OBPcharge_swigregister OBPcharge_swigregister(OBPcharge) class OBPairInteger(OBGenericData): thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag') __repr__ = _swig_repr def __init__(self): _openbabel.OBPairInteger_swiginit(self, _openbabel.new_OBPairInteger()) __swig_destroy__ = _openbabel.delete_OBPairInteger OBPairInteger.SetValue = new_instancemethod(_openbabel.OBPairInteger_SetValue, None, OBPairInteger) OBPairInteger.GetGenericValue = new_instancemethod(_openbabel.OBPairInteger_GetGenericValue, None, OBPairInteger) OBPairInteger_swigregister = _openbabel.OBPairInteger_swigregister OBPairInteger_swigregister(OBPairInteger) class OBPairFloatingPoint(OBGenericData): thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag') __repr__ = _swig_repr def __init__(self): _openbabel.OBPairFloatingPoint_swiginit(self, _openbabel.new_OBPairFloatingPoint()) __swig_destroy__ = _openbabel.delete_OBPairFloatingPoint OBPairFloatingPoint.SetValue = new_instancemethod(_openbabel.OBPairFloatingPoint_SetValue, None, OBPairFloatingPoint) OBPairFloatingPoint.GetGenericValue = new_instancemethod(_openbabel.OBPairFloatingPoint_GetGenericValue, None, OBPairFloatingPoint) OBPairFloatingPoint_swigregister = _openbabel.OBPairFloatingPoint_swigregister OBPairFloatingPoint_swigregister(OBPairFloatingPoint) class OBGridData(OBGenericData): thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag') __repr__ = _swig_repr def __init__(self): _openbabel.OBGridData_swiginit(self, _openbabel.new_OBGridData()) __swig_destroy__ = _openbabel.delete_OBGridData BOHR = _openbabel.OBGridData_BOHR ANGSTROM = _openbabel.OBGridData_ANGSTROM OTHER = _openbabel.OBGridData_OTHER OBGridData.GetXAxis = new_instancemethod(_openbabel.OBGridData_GetXAxis, None, OBGridData) OBGridData.GetYAxis = new_instancemethod(_openbabel.OBGridData_GetYAxis, None, OBGridData) OBGridData.GetZAxis = new_instancemethod(_openbabel.OBGridData_GetZAxis, None, OBGridData) OBGridData.GetAxes = new_instancemethod(_openbabel.OBGridData_GetAxes, None, OBGridData) OBGridData.GetNumberOfPoints = new_instancemethod(_openbabel.OBGridData_GetNumberOfPoints, None, OBGridData) OBGridData.GetNumberOfSteps = new_instancemethod(_openbabel.OBGridData_GetNumberOfSteps, None, OBGridData) OBGridData.GetValues = new_instancemethod(_openbabel.OBGridData_GetValues, None, OBGridData) OBGridData.GetValue = new_instancemethod(_openbabel.OBGridData_GetValue, None, OBGridData) OBGridData.GetUnit = new_instancemethod(_openbabel.OBGridData_GetUnit, None, OBGridData) OBGridData.GetMinValue = new_instancemethod(_openbabel.OBGridData_GetMinValue, None, OBGridData) OBGridData.GetMaxValue = new_instancemethod(_openbabel.OBGridData_GetMaxValue, None, OBGridData) OBGridData.GetOriginVector = new_instancemethod(_openbabel.OBGridData_GetOriginVector, None, OBGridData) OBGridData.GetMaxVector = new_instancemethod(_openbabel.OBGridData_GetMaxVector, None, OBGridData) OBGridData.GetUnrestricted = new_instancemethod(_openbabel.OBGridData_GetUnrestricted, None, OBGridData) OBGridData.GetNumSymmetries = new_instancemethod(_openbabel.OBGridData_GetNumSymmetries, None, OBGridData) OBGridData.SetNumberOfPoints = new_instancemethod(_openbabel.OBGridData_SetNumberOfPoints, None, OBGridData) OBGridData.SetLimits = new_instancemethod(_openbabel.OBGridData_SetLimits, None, OBGridData) OBGridData.SetValue = new_instancemethod(_openbabel.OBGridData_SetValue, None, OBGridData) OBGridData.SetValues = new_instancemethod(_openbabel.OBGridData_SetValues, None, OBGridData) OBGridData.SetUnit = new_instancemethod(_openbabel.OBGridData_SetUnit, None, OBGridData) OBGridData.SetUnrestricted = new_instancemethod(_openbabel.OBGridData_SetUnrestricted, None, OBGridData) OBGridData.SetNumSymmetries = new_instancemethod(_openbabel.OBGridData_SetNumSymmetries, None, OBGridData) OBGridData_swigregister = _openbabel.OBGridData_swigregister OBGridData_swigregister(OBGridData) MaxMonoAtom = _openbabel.MaxMonoAtom MaxMonoBond = _openbabel.MaxMonoBond class OBChainsParser(object): thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag') __repr__ = _swig_repr def __init__(self): _openbabel.OBChainsParser_swiginit(self, _openbabel.new_OBChainsParser()) __swig_destroy__ = _openbabel.delete_OBChainsParser OBChainsParser.PerceiveChains = new_instancemethod(_openbabel.OBChainsParser_PerceiveChains, None, OBChainsParser) OBChainsParser_swigregister = _openbabel.OBChainsParser_swigregister OBChainsParser_swigregister(OBChainsParser) class OBAtomTyper(OBGlobalDataBase): thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag') __repr__ = _swig_repr def __init__(self, *args): _openbabel.OBAtomTyper_swiginit(self, _openbabel.new_OBAtomTyper(*args)) __swig_destroy__ = _openbabel.delete_OBAtomTyper OBAtomTyper.AssignHyb = new_instancemethod(_openbabel.OBAtomTyper_AssignHyb, None, OBAtomTyper) OBAtomTyper.AssignTypes = new_instancemethod(_openbabel.OBAtomTyper_AssignTypes, None, OBAtomTyper) OBAtomTyper_swigregister = _openbabel.OBAtomTyper_swigregister OBAtomTyper_swigregister(OBAtomTyper) class OBAromaticTyper(object): thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag') __repr__ = _swig_repr def __init__(self): _openbabel.OBAromaticTyper_swiginit(self, _openbabel.new_OBAromaticTyper()) __swig_destroy__ = _openbabel.delete_OBAromaticTyper OBAromaticTyper.AssignAromaticFlags = new_instancemethod(_openbabel.OBAromaticTyper_AssignAromaticFlags, None, OBAromaticTyper) OBAromaticTyper_swigregister = _openbabel.OBAromaticTyper_swigregister OBAromaticTyper_swigregister(OBAromaticTyper) class OBRingTyper(OBGlobalDataBase): thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag') __repr__ = _swig_repr def __init__(self): _openbabel.OBRingTyper_swiginit(self, _openbabel.new_OBRingTyper()) __swig_destroy__ = _openbabel.delete_OBRingTyper OBRingTyper.AssignTypes = new_instancemethod(_openbabel.OBRingTyper_AssignTypes, None, OBRingTyper) OBRingTyper_swigregister = _openbabel.OBRingTyper_swigregister OBRingTyper_swigregister(OBRingTyper) class dummy(object): thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag') __repr__ = _swig_repr def __init__(self): _openbabel.dummy_swiginit(self, _openbabel.new_dummy()) __swig_destroy__ = _openbabel.delete_dummy dummy_swigregister = _openbabel.dummy_swigregister dummy_swigregister(dummy) class CharPtrLess(dummy): thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag') __repr__ = _swig_repr def __init__(self): _openbabel.CharPtrLess_swiginit(self, _openbabel.new_CharPtrLess()) __swig_destroy__ = _openbabel.delete_CharPtrLess CharPtrLess.__call__ = new_instancemethod(_openbabel.CharPtrLess___call__, None, CharPtrLess) CharPtrLess_swigregister = _openbabel.CharPtrLess_swigregister CharPtrLess_swigregister(CharPtrLess) class OBPlugin(object): thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag') def __init__(self, *args, **kwargs): raise AttributeError("No constructor defined - class is abstract") __repr__ = _swig_repr __swig_destroy__ = _openbabel.delete_OBPlugin GetPlugin = staticmethod(_openbabel.OBPlugin_GetPlugin) ListAsVector = staticmethod(_openbabel.OBPlugin_ListAsVector) List = staticmethod(_openbabel.OBPlugin_List) ListAsString = staticmethod(_openbabel.OBPlugin_ListAsString) FirstLine = staticmethod(_openbabel.OBPlugin_FirstLine) Begin = staticmethod(_openbabel.OBPlugin_Begin) End = staticmethod(_openbabel.OBPlugin_End) LoadAllPlugins = staticmethod(_openbabel.OBPlugin_LoadAllPlugins) OBPlugin.Description = new_instancemethod(_openbabel.OBPlugin_Description, None, OBPlugin) OBPlugin.TypeID = new_instancemethod(_openbabel.OBPlugin_TypeID, None, OBPlugin) OBPlugin.Display = new_instancemethod(_openbabel.OBPlugin_Display, None, OBPlugin) OBPlugin.MakeInstance = new_instancemethod(_openbabel.OBPlugin_MakeInstance, None, OBPlugin) OBPlugin.Init = new_instancemethod(_openbabel.OBPlugin_Init, None, OBPlugin) OBPlugin.GetID = new_instancemethod(_openbabel.OBPlugin_GetID, None, OBPlugin) OBPlugin.GetMap = new_instancemethod(_openbabel.OBPlugin_GetMap, None, OBPlugin) OBPlugin_swigregister = _openbabel.OBPlugin_swigregister OBPlugin_swigregister(OBPlugin) def OBPlugin_GetPlugin(Type, ID): return _openbabel.OBPlugin_GetPlugin(Type, ID) OBPlugin_GetPlugin = _openbabel.OBPlugin_GetPlugin def OBPlugin_ListAsVector(PluginID, param, vlist): return _openbabel.OBPlugin_ListAsVector(PluginID, param, vlist) OBPlugin_ListAsVector = _openbabel.OBPlugin_ListAsVector def OBPlugin_List(*args): return _openbabel.OBPlugin_List(*args) OBPlugin_List = _openbabel.OBPlugin_List def OBPlugin_ListAsString(PluginID, param=None): return _openbabel.OBPlugin_ListAsString(PluginID, param) OBPlugin_ListAsString = _openbabel.OBPlugin_ListAsString def OBPlugin_FirstLine(txt): return _openbabel.OBPlugin_FirstLine(txt) OBPlugin_FirstLine = _openbabel.OBPlugin_FirstLine def OBPlugin_Begin(PluginID): return _openbabel.OBPlugin_Begin(PluginID) OBPlugin_Begin = _openbabel.OBPlugin_Begin def OBPlugin_End(PluginID): return _openbabel.OBPlugin_End(PluginID) OBPlugin_End = _openbabel.OBPlugin_End def OBPlugin_LoadAllPlugins(): return _openbabel.OBPlugin_LoadAllPlugins() OBPlugin_LoadAllPlugins = _openbabel.OBPlugin_LoadAllPlugins class stringbuf(object): thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag') __repr__ = _swig_repr def __init__(self): _openbabel.stringbuf_swiginit(self, _openbabel.new_stringbuf()) __swig_destroy__ = _openbabel.delete_stringbuf stringbuf_swigregister = _openbabel.stringbuf_swigregister stringbuf_swigregister(stringbuf) obError = _openbabel.obError obWarning = _openbabel.obWarning obInfo = _openbabel.obInfo obAuditMsg = _openbabel.obAuditMsg obDebug = _openbabel.obDebug always = _openbabel.always onceOnly = _openbabel.onceOnly class OBError(object): thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag') __repr__ = _swig_repr def __init__(self, *args): _openbabel.OBError_swiginit(self, _openbabel.new_OBError(*args)) __swig_destroy__ = _openbabel.delete_OBError OBError.message = new_instancemethod(_openbabel.OBError_message, None, OBError) OBError.GetMethod = new_instancemethod(_openbabel.OBError_GetMethod, None, OBError) OBError.GetError = new_instancemethod(_openbabel.OBError_GetError, None, OBError) OBError.GetExplanation = new_instancemethod(_openbabel.OBError_GetExplanation, None, OBError) OBError.GetPossibleCause = new_instancemethod(_openbabel.OBError_GetPossibleCause, None, OBError) OBError.GetSuggestedRemedy = new_instancemethod(_openbabel.OBError_GetSuggestedRemedy, None, OBError) OBError.GetLevel = new_instancemethod(_openbabel.OBError_GetLevel, None, OBError) OBError.__eq__ = new_instancemethod(_openbabel.OBError___eq__, None, OBError) OBError_swigregister = _openbabel.OBError_swigregister OBError_swigregister(OBError) class OBMessageHandler(object): thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag') __repr__ = _swig_repr def __init__(self): _openbabel.OBMessageHandler_swiginit(self, _openbabel.new_OBMessageHandler()) __swig_destroy__ = _openbabel.delete_OBMessageHandler OBMessageHandler.ThrowError = new_instancemethod(_openbabel.OBMessageHandler_ThrowError, None, OBMessageHandler) OBMessageHandler.GetMessagesOfLevel = new_instancemethod(_openbabel.OBMessageHandler_GetMessagesOfLevel, None, OBMessageHandler) OBMessageHandler.StartLogging = new_instancemethod(_openbabel.OBMessageHandler_StartLogging, None, OBMessageHandler) OBMessageHandler.StopLogging = new_instancemethod(_openbabel.OBMessageHandler_StopLogging, None, OBMessageHandler) OBMessageHandler.SetMaxLogEntries = new_instancemethod(_openbabel.OBMessageHandler_SetMaxLogEntries, None, OBMessageHandler) OBMessageHandler.GetMaxLogEntries = new_instancemethod(_openbabel.OBMessageHandler_GetMaxLogEntries, None, OBMessageHandler) OBMessageHandler.ClearLog = new_instancemethod(_openbabel.OBMessageHandler_ClearLog, None, OBMessageHandler) OBMessageHandler.SetOutputLevel = new_instancemethod(_openbabel.OBMessageHandler_SetOutputLevel, None, OBMessageHandler) OBMessageHandler.GetOutputLevel = new_instancemethod(_openbabel.OBMessageHandler_GetOutputLevel, None, OBMessageHandler) OBMessageHandler.SetOutputStream = new_instancemethod(_openbabel.OBMessageHandler_SetOutputStream, None, OBMessageHandler) OBMessageHandler.GetOutputStream = new_instancemethod(_openbabel.OBMessageHandler_GetOutputStream, None, OBMessageHandler) OBMessageHandler.StartErrorWrap = new_instancemethod(_openbabel.OBMessageHandler_StartErrorWrap, None, OBMessageHandler) OBMessageHandler.StopErrorWrap = new_instancemethod(_openbabel.OBMessageHandler_StopErrorWrap, None, OBMessageHandler) OBMessageHandler.GetErrorMessageCount = new_instancemethod(_openbabel.OBMessageHandler_GetErrorMessageCount, None, OBMessageHandler) OBMessageHandler.GetWarningMessageCount = new_instancemethod(_openbabel.OBMessageHandler_GetWarningMessageCount, None, OBMessageHandler) OBMessageHandler.GetInfoMessageCount = new_instancemethod(_openbabel.OBMessageHandler_GetInfoMessageCount, None, OBMessageHandler) OBMessageHandler.GetAuditMessageCount = new_instancemethod(_openbabel.OBMessageHandler_GetAuditMessageCount, None, OBMessageHandler) OBMessageHandler.GetDebugMessageCount = new_instancemethod(_openbabel.OBMessageHandler_GetDebugMessageCount, None, OBMessageHandler) OBMessageHandler.GetMessageSummary = new_instancemethod(_openbabel.OBMessageHandler_GetMessageSummary, None, OBMessageHandler) OBMessageHandler_swigregister = _openbabel.OBMessageHandler_swigregister OBMessageHandler_swigregister(OBMessageHandler) class obLogBuf(stringbuf): thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag') __repr__ = _swig_repr __swig_destroy__ = _openbabel.delete_obLogBuf def __init__(self): _openbabel.obLogBuf_swiginit(self, _openbabel.new_obLogBuf()) obLogBuf_swigregister = _openbabel.obLogBuf_swigregister obLogBuf_swigregister(obLogBuf) NOTREADABLE = _openbabel.NOTREADABLE READONEONLY = _openbabel.READONEONLY READBINARY = _openbabel.READBINARY ZEROATOMSOK = _openbabel.ZEROATOMSOK NOTWRITABLE = _openbabel.NOTWRITABLE WRITEONEONLY = _openbabel.WRITEONEONLY WRITEBINARY = _openbabel.WRITEBINARY READXML = _openbabel.READXML DEPICTION2D = _openbabel.DEPICTION2D DEFAULTFORMAT = _openbabel.DEFAULTFORMAT class OBFormat(OBPlugin): thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag') def __init__(self, *args, **kwargs): raise AttributeError("No constructor defined - class is abstract") __repr__ = _swig_repr Default = staticmethod(_openbabel.OBFormat_Default) FindType = staticmethod(_openbabel.OBFormat_FindType) FormatFromMIME = staticmethod(_openbabel.OBFormat_FormatFromMIME) __swig_destroy__ = _openbabel.delete_OBFormat OBFormat.ReadMolecule = new_instancemethod(_openbabel.OBFormat_ReadMolecule, None, OBFormat) OBFormat.ReadChemObject = new_instancemethod(_openbabel.OBFormat_ReadChemObject, None, OBFormat) OBFormat.WriteMolecule = new_instancemethod(_openbabel.OBFormat_WriteMolecule, None, OBFormat) OBFormat.WriteChemObject = new_instancemethod(_openbabel.OBFormat_WriteChemObject, None, OBFormat) OBFormat.TargetClassDescription = new_instancemethod(_openbabel.OBFormat_TargetClassDescription, None, OBFormat) OBFormat.GetType = new_instancemethod(_openbabel.OBFormat_GetType, None, OBFormat) OBFormat.SpecificationURL = new_instancemethod(_openbabel.OBFormat_SpecificationURL, None, OBFormat) OBFormat.GetMIMEType = new_instancemethod(_openbabel.OBFormat_GetMIMEType, None, OBFormat) OBFormat.Flags = new_instancemethod(_openbabel.OBFormat_Flags, None, OBFormat) OBFormat.SkipObjects = new_instancemethod(_openbabel.OBFormat_SkipObjects, None, OBFormat) OBFormat.MakeNewInstance = new_instancemethod(_openbabel.OBFormat_MakeNewInstance, None, OBFormat) OBFormat.RegisterFormat = new_instancemethod(_openbabel.OBFormat_RegisterFormat, None, OBFormat) OBFormat.Display = new_instancemethod(_openbabel.OBFormat_Display, None, OBFormat) OBFormat_swigregister = _openbabel.OBFormat_swigregister OBFormat_swigregister(OBFormat) def OBFormat_Default(): return _openbabel.OBFormat_Default() OBFormat_Default = _openbabel.OBFormat_Default def OBFormat_FindType(ID): return _openbabel.OBFormat_FindType(ID) OBFormat_FindType = _openbabel.OBFormat_FindType def OBFormat_FormatFromMIME(MIME): return _openbabel.OBFormat_FormatFromMIME(MIME) OBFormat_FormatFromMIME = _openbabel.OBFormat_FormatFromMIME class OBConversion(object): thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag') __repr__ = _swig_repr def __init__(self, *args): _openbabel.OBConversion_swiginit(self, _openbabel.new_OBConversion(*args)) __swig_destroy__ = _openbabel.delete_OBConversion RegisterFormat = staticmethod(_openbabel.OBConversion_RegisterFormat) FindFormat = staticmethod(_openbabel.OBConversion_FindFormat) FormatFromExt = staticmethod(_openbabel.OBConversion_FormatFromExt) FormatFromMIME = staticmethod(_openbabel.OBConversion_FormatFromMIME) Description = staticmethod(_openbabel.OBConversion_Description) INOPTIONS = _openbabel.OBConversion_INOPTIONS OUTOPTIONS = _openbabel.OBConversion_OUTOPTIONS GENOPTIONS = _openbabel.OBConversion_GENOPTIONS ALL = _openbabel.OBConversion_ALL RegisterOptionParam = staticmethod(_openbabel.OBConversion_RegisterOptionParam) GetOptionParams = staticmethod(_openbabel.OBConversion_GetOptionParams) GetDefaultFormat = staticmethod(_openbabel.OBConversion_GetDefaultFormat) OBConversion.GetInStream = new_instancemethod(_openbabel.OBConversion_GetInStream, None, OBConversion) OBConversion.GetOutStream = new_instancemethod(_openbabel.OBConversion_GetOutStream, None, OBConversion) OBConversion.SetInStream = new_instancemethod(_openbabel.OBConversion_SetInStream, None, OBConversion) OBConversion.SetOutStream = new_instancemethod(_openbabel.OBConversion_SetOutStream, None, OBConversion) OBConversion.SetInAndOutFormats = new_instancemethod(_openbabel.OBConversion_SetInAndOutFormats, None, OBConversion) OBConversion.SetInFormat = new_instancemethod(_openbabel.OBConversion_SetInFormat, None, OBConversion) OBConversion.SetOutFormat = new_instancemethod(_openbabel.OBConversion_SetOutFormat, None, OBConversion) OBConversion.GetInFormat = new_instancemethod(_openbabel.OBConversion_GetInFormat, None, OBConversion) OBConversion.GetOutFormat = new_instancemethod(_openbabel.OBConversion_GetOutFormat, None, OBConversion) OBConversion.GetInGzipped = new_instancemethod(_openbabel.OBConversion_GetInGzipped, None, OBConversion) OBConversion.GetOutGzipped = new_instancemethod(_openbabel.OBConversion_GetOutGzipped, None, OBConversion) OBConversion.GetInFilename = new_instancemethod(_openbabel.OBConversion_GetInFilename, None, OBConversion) OBConversion.GetOutFilename = new_instancemethod(_openbabel.OBConversion_GetOutFilename, None, OBConversion) OBConversion.GetInPos = new_instancemethod(_openbabel.OBConversion_GetInPos, None, OBConversion) OBConversion.GetInLen = new_instancemethod(_openbabel.OBConversion_GetInLen, None, OBConversion) OBConversion.GetTitle = new_instancemethod(_openbabel.OBConversion_GetTitle, None, OBConversion) OBConversion.GetAuxConv = new_instancemethod(_openbabel.OBConversion_GetAuxConv, None, OBConversion) OBConversion.SetAuxConv = new_instancemethod(_openbabel.OBConversion_SetAuxConv, None, OBConversion) OBConversion.IsOption = new_instancemethod(_openbabel.OBConversion_IsOption, None, OBConversion) OBConversion.GetOptions = new_instancemethod(_openbabel.OBConversion_GetOptions, None, OBConversion) OBConversion.AddOption = new_instancemethod(_openbabel.OBConversion_AddOption, None, OBConversion) OBConversion.RemoveOption = new_instancemethod(_openbabel.OBConversion_RemoveOption, None, OBConversion) OBConversion.SetOptions = new_instancemethod(_openbabel.OBConversion_SetOptions, None, OBConversion) OBConversion.CopyOptions = new_instancemethod(_openbabel.OBConversion_CopyOptions, None, OBConversion) OBConversion.GetSupportedInputFormat = new_instancemethod(_openbabel.OBConversion_GetSupportedInputFormat, None, OBConversion) OBConversion.GetSupportedOutputFormat = new_instancemethod(_openbabel.OBConversion_GetSupportedOutputFormat, None, OBConversion) OBConversion.Convert = new_instancemethod(_openbabel.OBConversion_Convert, None, OBConversion) OBConversion.FullConvert = new_instancemethod(_openbabel.OBConversion_FullConvert, None, OBConversion) OBConversion.AddChemObject = new_instancemethod(_openbabel.OBConversion_AddChemObject, None, OBConversion) OBConversion.GetChemObject = new_instancemethod(_openbabel.OBConversion_GetChemObject, None, OBConversion) OBConversion.IsLast = new_instancemethod(_openbabel.OBConversion_IsLast, None, OBConversion) OBConversion.IsFirstInput = new_instancemethod(_openbabel.OBConversion_IsFirstInput, None, OBConversion) OBConversion.SetFirstInput = new_instancemethod(_openbabel.OBConversion_SetFirstInput, None, OBConversion) OBConversion.GetOutputIndex = new_instancemethod(_openbabel.OBConversion_GetOutputIndex, None, OBConversion) OBConversion.SetOutputIndex = new_instancemethod(_openbabel.OBConversion_SetOutputIndex, None, OBConversion) OBConversion.SetMoreFilesToCome = new_instancemethod(_openbabel.OBConversion_SetMoreFilesToCome, None, OBConversion) OBConversion.SetOneObjectOnly = new_instancemethod(_openbabel.OBConversion_SetOneObjectOnly, None, OBConversion) OBConversion.SetLast = new_instancemethod(_openbabel.OBConversion_SetLast, None, OBConversion) OBConversion.IsLastFile = new_instancemethod(_openbabel.OBConversion_IsLastFile, None, OBConversion) OBConversion.GetCount = new_instancemethod(_openbabel.OBConversion_GetCount, None, OBConversion) OBConversion.Write = new_instancemethod(_openbabel.OBConversion_Write, None, OBConversion) OBConversion.WriteString = new_instancemethod(_openbabel.OBConversion_WriteString, None, OBConversion) OBConversion.WriteFile = new_instancemethod(_openbabel.OBConversion_WriteFile, None, OBConversion) OBConversion.CloseOutFile = new_instancemethod(_openbabel.OBConversion_CloseOutFile, None, OBConversion) OBConversion.Read = new_instancemethod(_openbabel.OBConversion_Read, None, OBConversion) OBConversion.ReadString = new_instancemethod(_openbabel.OBConversion_ReadString, None, OBConversion) OBConversion.ReadFile = new_instancemethod(_openbabel.OBConversion_ReadFile, None, OBConversion) OBConversion.OpenInAndOutFiles = new_instancemethod(_openbabel.OBConversion_OpenInAndOutFiles, None, OBConversion) OBConversion.ReportNumberConverted = new_instancemethod(_openbabel.OBConversion_ReportNumberConverted, None, OBConversion) OBConversion.NumInputObjects = new_instancemethod(_openbabel.OBConversion_NumInputObjects, None, OBConversion) OBConversion_swigregister = _openbabel.OBConversion_swigregister OBConversion_swigregister(OBConversion) def OBConversion_RegisterFormat(ID, pFormat, MIME=None): return _openbabel.OBConversion_RegisterFormat(ID, pFormat, MIME) OBConversion_RegisterFormat = _openbabel.OBConversion_RegisterFormat def OBConversion_FindFormat(*args): return _openbabel.OBConversion_FindFormat(*args) OBConversion_FindFormat = _openbabel.OBConversion_FindFormat def OBConversion_FormatFromExt(*args): return _openbabel.OBConversion_FormatFromExt(*args) OBConversion_FormatFromExt = _openbabel.OBConversion_FormatFromExt def OBConversion_FormatFromMIME(MIME): return _openbabel.OBConversion_FormatFromMIME(MIME) OBConversion_FormatFromMIME = _openbabel.OBConversion_FormatFromMIME def OBConversion_Description(): return _openbabel.OBConversion_Description() OBConversion_Description = _openbabel.OBConversion_Description def OBConversion_RegisterOptionParam(*args): return _openbabel.OBConversion_RegisterOptionParam(*args) OBConversion_RegisterOptionParam = _openbabel.OBConversion_RegisterOptionParam def OBConversion_GetOptionParams(name, typ): return _openbabel.OBConversion_GetOptionParams(name, typ) OBConversion_GetOptionParams = _openbabel.OBConversion_GetOptionParams def OBConversion_GetDefaultFormat(): return _openbabel.OBConversion_GetDefaultFormat() OBConversion_GetDefaultFormat = _openbabel.OBConversion_GetDefaultFormat def OBBondGetSmallestRingSize(bond, bound): return _openbabel.OBBondGetSmallestRingSize(bond, bound) OBBondGetSmallestRingSize = _openbabel.OBBondGetSmallestRingSize def GetTypicalValence(element, bosum, charge): return _openbabel.GetTypicalValence(element, bosum, charge) GetTypicalValence = _openbabel.GetTypicalValence def OBAtomAssignTypicalImplicitHydrogens(atom): return _openbabel.OBAtomAssignTypicalImplicitHydrogens(atom) OBAtomAssignTypicalImplicitHydrogens = _openbabel.OBAtomAssignTypicalImplicitHydrogens def GetSymbol(atomic_number): return _openbabel.GetSymbol(atomic_number) GetSymbol = _openbabel.GetSymbol def GetName(atomic_number): return _openbabel.GetName(atomic_number) GetName = _openbabel.GetName def GetMass(atomic_number): return _openbabel.GetMass(atomic_number) GetMass = _openbabel.GetMass def GetExactMass(atomic_number, isotope=0): return _openbabel.GetExactMass(atomic_number, isotope) GetExactMass = _openbabel.GetExactMass def GetAtomicNum(ptr): return _openbabel.GetAtomicNum(ptr) GetAtomicNum = _openbabel.GetAtomicNum def GetAllredRochowElectroNeg(atomic_number): return _openbabel.GetAllredRochowElectroNeg(atomic_number) GetAllredRochowElectroNeg = _openbabel.GetAllredRochowElectroNeg def GetCovalentRad(atomic_number): return _openbabel.GetCovalentRad(atomic_number) GetCovalentRad = _openbabel.GetCovalentRad def GetVdwRad(atomic_number): return _openbabel.GetVdwRad(atomic_number) GetVdwRad = _openbabel.GetVdwRad def GetElectronAffinity(atomic_number): return _openbabel.GetElectronAffinity(atomic_number) GetElectronAffinity = _openbabel.GetElectronAffinity def GetIonization(atomic_number): return _openbabel.GetIonization(atomic_number) GetIonization = _openbabel.GetIonization def GetMaxBonds(atomic_number): return _openbabel.GetMaxBonds(atomic_number) GetMaxBonds = _openbabel.GetMaxBonds def GetElectroNeg(atomic_number): return _openbabel.GetElectroNeg(atomic_number) GetElectroNeg = _openbabel.GetElectroNeg def GetRGB(atomic_number, r, g, b): return _openbabel.GetRGB(atomic_number, r, g, b) GetRGB = _openbabel.GetRGB class OBResidue(OBBase): thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag') __repr__ = _swig_repr def __init__(self, *args): _openbabel.OBResidue_swiginit(self, _openbabel.new_OBResidue(*args)) __swig_destroy__ = _openbabel.delete_OBResidue OBResidue.AddAtom = new_instancemethod(_openbabel.OBResidue_AddAtom, None, OBResidue) OBResidue.InsertAtom = new_instancemethod(_openbabel.OBResidue_InsertAtom, None, OBResidue) OBResidue.RemoveAtom = new_instancemethod(_openbabel.OBResidue_RemoveAtom, None, OBResidue) OBResidue.SetName = new_instancemethod(_openbabel.OBResidue_SetName, None, OBResidue) OBResidue.SetNum = new_instancemethod(_openbabel.OBResidue_SetNum, None, OBResidue) OBResidue.SetChain = new_instancemethod(_openbabel.OBResidue_SetChain, None, OBResidue) OBResidue.SetChainNum = new_instancemethod(_openbabel.OBResidue_SetChainNum, None, OBResidue) OBResidue.SetIdx = new_instancemethod(_openbabel.OBResidue_SetIdx, None, OBResidue) OBResidue.SetInsertionCode = new_instancemethod(_openbabel.OBResidue_SetInsertionCode, None, OBResidue) OBResidue.SetAtomID = new_instancemethod(_openbabel.OBResidue_SetAtomID, None, OBResidue) OBResidue.SetHetAtom = new_instancemethod(_openbabel.OBResidue_SetHetAtom, None, OBResidue) OBResidue.SetSerialNum = new_instancemethod(_openbabel.OBResidue_SetSerialNum, None, OBResidue) OBResidue.GetName = new_instancemethod(_openbabel.OBResidue_GetName, None, OBResidue) OBResidue.GetNum = new_instancemethod(_openbabel.OBResidue_GetNum, None, OBResidue) OBResidue.GetNumString = new_instancemethod(_openbabel.OBResidue_GetNumString, None, OBResidue) OBResidue.GetNumAtoms = new_instancemethod(_openbabel.OBResidue_GetNumAtoms, None, OBResidue) OBResidue.GetChain = new_instancemethod(_openbabel.OBResidue_GetChain, None, OBResidue) OBResidue.GetChainNum = new_instancemethod(_openbabel.OBResidue_GetChainNum, None, OBResidue) OBResidue.GetIdx = new_instancemethod(_openbabel.OBResidue_GetIdx, None, OBResidue) OBResidue.GetResKey = new_instancemethod(_openbabel.OBResidue_GetResKey, None, OBResidue) OBResidue.GetBonds = new_instancemethod(_openbabel.OBResidue_GetBonds, None, OBResidue) OBResidue.GetAtomID = new_instancemethod(_openbabel.OBResidue_GetAtomID, None, OBResidue) OBResidue.GetSerialNum = new_instancemethod(_openbabel.OBResidue_GetSerialNum, None, OBResidue) OBResidue.GetInsertionCode = new_instancemethod(_openbabel.OBResidue_GetInsertionCode, None, OBResidue) OBResidue.GetAminoAcidProperty = new_instancemethod(_openbabel.OBResidue_GetAminoAcidProperty, None, OBResidue) OBResidue.GetAtomProperty = new_instancemethod(_openbabel.OBResidue_GetAtomProperty, None, OBResidue) OBResidue.GetResidueProperty = new_instancemethod(_openbabel.OBResidue_GetResidueProperty, None, OBResidue) OBResidue.IsHetAtom = new_instancemethod(_openbabel.OBResidue_IsHetAtom, None, OBResidue) OBResidue.IsResidueType = new_instancemethod(_openbabel.OBResidue_IsResidueType, None, OBResidue) OBResidue.BeginAtoms = new_instancemethod(_openbabel.OBResidue_BeginAtoms, None, OBResidue) OBResidue.EndAtoms = new_instancemethod(_openbabel.OBResidue_EndAtoms, None, OBResidue) OBResidue.BeginAtom = new_instancemethod(_openbabel.OBResidue_BeginAtom, None, OBResidue) OBResidue.NextAtom = new_instancemethod(_openbabel.OBResidue_NextAtom, None, OBResidue) OBResidue_swigregister = _openbabel.OBResidue_swigregister OBResidue_swigregister(OBResidue) Dummy = cvar.Dummy Hydrogen = cvar.Hydrogen H = cvar.H Helium = cvar.Helium He = cvar.He Lithium = cvar.Lithium Li = cvar.Li Beryllium = cvar.Beryllium Be = cvar.Be Boron = cvar.Boron B = cvar.B Carbon = cvar.Carbon C = cvar.C Nitrogen = cvar.Nitrogen N = cvar.N Oxygen = cvar.Oxygen O = cvar.O Fluorine = cvar.Fluorine F = cvar.F Neon = cvar.Neon Ne = cvar.Ne Sodium = cvar.Sodium Na = cvar.Na Magnesium = cvar.Magnesium Mg = cvar.Mg Aluminium = cvar.Aluminium Al = cvar.Al Silicon = cvar.Silicon Si = cvar.Si Phosphorus = cvar.Phosphorus P = cvar.P Sulfur = cvar.Sulfur S = cvar.S Chlorine = cvar.Chlorine Cl = cvar.Cl Argon = cvar.Argon Ar = cvar.Ar Potassium = cvar.Potassium K = cvar.K Calcium = cvar.Calcium Ca = cvar.Ca Scandium = cvar.Scandium Sc = cvar.Sc Titanium = cvar.Titanium Ti = cvar.Ti Vanadium = cvar.Vanadium V = cvar.V Chromium = cvar.Chromium Cr = cvar.Cr Manganese = cvar.Manganese Mn = cvar.Mn Iron = cvar.Iron Fe = cvar.Fe Cobalt = cvar.Cobalt Co = cvar.Co Nickel = cvar.Nickel Ni = cvar.Ni Copper = cvar.Copper Cu = cvar.Cu Zinc = cvar.Zinc Zn = cvar.Zn Gallium = cvar.Gallium Ga = cvar.Ga Germanium = cvar.Germanium Ge = cvar.Ge Arsenic = cvar.Arsenic As = cvar.As Selenium = cvar.Selenium Se = cvar.Se Bromine = cvar.Bromine Br = cvar.Br Krypton = cvar.Krypton Kr = cvar.Kr Rubidium = cvar.Rubidium Rb = cvar.Rb Strontium = cvar.Strontium Sr = cvar.Sr Yttrium = cvar.Yttrium Y = cvar.Y Zirconium = cvar.Zirconium Zr = cvar.Zr Niobium = cvar.Niobium Nb = cvar.Nb Molybdenum = cvar.Molybdenum Mo = cvar.Mo Technetium = cvar.Technetium Tc = cvar.Tc Ruthenium = cvar.Ruthenium Ru = cvar.Ru Rhodium = cvar.Rhodium Rh = cvar.Rh Palladium = cvar.Palladium Pd = cvar.Pd Silver = cvar.Silver Ag = cvar.Ag Cadmium = cvar.Cadmium Cd = cvar.Cd Indium = cvar.Indium In = cvar.In Tin = cvar.Tin Sn = cvar.Sn Antimony = cvar.Antimony Sb = cvar.Sb Tellurium = cvar.Tellurium Te = cvar.Te Iodine = cvar.Iodine I = cvar.I Xenon = cvar.Xenon Xe = cvar.Xe Caesium = cvar.Caesium Cs = cvar.Cs Barium = cvar.Barium Ba = cvar.Ba Lanthanum = cvar.Lanthanum La = cvar.La Cerium = cvar.Cerium Ce = cvar.Ce Praseodymium = cvar.Praseodymium Pr = cvar.Pr Neodymium = cvar.Neodymium Nd = cvar.Nd Promethium = cvar.Promethium Pm = cvar.Pm Samarium = cvar.Samarium Sm = cvar.Sm Europium = cvar.Europium Eu = cvar.Eu Gadolinium = cvar.Gadolinium Gd = cvar.Gd Terbium = cvar.Terbium Tb = cvar.Tb Dysprosium = cvar.Dysprosium Dy = cvar.Dy Holmium = cvar.Holmium Ho = cvar.Ho Erbium = cvar.Erbium Er = cvar.Er Thulium = cvar.Thulium Tm = cvar.Tm Ytterbium = cvar.Ytterbium Yb = cvar.Yb Lutetium = cvar.Lutetium Lu = cvar.Lu Hafnium = cvar.Hafnium Hf = cvar.Hf Tantalum = cvar.Tantalum Ta = cvar.Ta Tungsten = cvar.Tungsten W = cvar.W Rhenium = cvar.Rhenium Re = cvar.Re Osmium = cvar.Osmium Os = cvar.Os Iridium = cvar.Iridium Ir = cvar.Ir Platinum = cvar.Platinum Pt = cvar.Pt Gold = cvar.Gold Au = cvar.Au Mercury = cvar.Mercury Hg = cvar.Hg Thallium = cvar.Thallium Tl = cvar.Tl Lead = cvar.Lead Pb = cvar.Pb Bismuth = cvar.Bismuth Bi = cvar.Bi Polonium = cvar.Polonium Po = cvar.Po Astatine = cvar.Astatine At = cvar.At Radon = cvar.Radon Rn = cvar.Rn Francium = cvar.Francium Fr = cvar.Fr Radium = cvar.Radium Ra = cvar.Ra Actinium = cvar.Actinium Ac = cvar.Ac Thorium = cvar.Thorium Th = cvar.Th Protactinium = cvar.Protactinium Pa = cvar.Pa Uranium = cvar.Uranium U = cvar.U Neptunium = cvar.Neptunium Np = cvar.Np Plutonium = cvar.Plutonium Pu = cvar.Pu Americium = cvar.Americium Am = cvar.Am Curium = cvar.Curium Cm = cvar.Cm Berkelium = cvar.Berkelium Bk = cvar.Bk Californium = cvar.Californium Cf = cvar.Cf Einsteinium = cvar.Einsteinium Es = cvar.Es Fermium = cvar.Fermium Fm = cvar.Fm Mendelevium = cvar.Mendelevium Md = cvar.Md Nobelium = cvar.Nobelium No = cvar.No Lawrencium = cvar.Lawrencium Lr = cvar.Lr Rutherfordium = cvar.Rutherfordium Rf = cvar.Rf Dubnium = cvar.Dubnium Db = cvar.Db Seaborgium = cvar.Seaborgium Sg = cvar.Sg Bohrium = cvar.Bohrium Bh = cvar.Bh Hassium = cvar.Hassium Hs = cvar.Hs Meitnerium = cvar.Meitnerium Mt = cvar.Mt Darmstadtium = cvar.Darmstadtium Ds = cvar.Ds Roentgenium = cvar.Roentgenium Rg = cvar.Rg Copernicium = cvar.Copernicium Cn = cvar.Cn Nihonium = cvar.Nihonium Nh = cvar.Nh Flerovium = cvar.Flerovium Fl = cvar.Fl Moscovium = cvar.Moscovium Mc = cvar.Mc Livermorium = cvar.Livermorium Lv = cvar.Lv Tennessine = cvar.Tennessine Ts = cvar.Ts Oganesson = cvar.Oganesson Og = cvar.Og MAXSETNO = _openbabel.MAXSETNO MAXELEM = _openbabel.MAXELEM MAXRES = _openbabel.MAXRES AA_ALA = _openbabel.AA_ALA AA_GLY = _openbabel.AA_GLY AA_LEU = _openbabel.AA_LEU AA_SER = _openbabel.AA_SER AA_VAL = _openbabel.AA_VAL AA_THR = _openbabel.AA_THR AA_LYS = _openbabel.AA_LYS AA_ASP = _openbabel.AA_ASP AA_ILE = _openbabel.AA_ILE AA_ASN = _openbabel.AA_ASN AA_GLU = _openbabel.AA_GLU AA_PRO = _openbabel.AA_PRO AA_ARG = _openbabel.AA_ARG AA_PHE = _openbabel.AA_PHE AA_GLN = _openbabel.AA_GLN AA_TYR = _openbabel.AA_TYR AA_HIS = _openbabel.AA_HIS AA_CYS = _openbabel.AA_CYS AA_MET = _openbabel.AA_MET AA_TRP = _openbabel.AA_TRP ACIDIC = _openbabel.ACIDIC ACYCLIC = _openbabel.ACYCLIC ALIPHATIC = _openbabel.ALIPHATIC AROMATIC = _openbabel.AROMATIC BASIC = _openbabel.BASIC BURIED = _openbabel.BURIED CHARGED = _openbabel.CHARGED CYCLIC = _openbabel.CYCLIC HYDROPHOBIC = _openbabel.HYDROPHOBIC LARGE = _openbabel.LARGE MEDIUM = _openbabel.MEDIUM NEGATIVE = _openbabel.NEGATIVE NEUTRAL = _openbabel.NEUTRAL POLAR = _openbabel.POLAR POSITIVE = _openbabel.POSITIVE SMALL = _openbabel.SMALL SURFACE = _openbabel.SURFACE ALPHA_CARBON = _openbabel.ALPHA_CARBON AMINO_BACKBONE = _openbabel.AMINO_BACKBONE BACKBONE = _openbabel.BACKBONE CYSTEINE_SULPHUR = _openbabel.CYSTEINE_SULPHUR LIGAND = _openbabel.LIGAND NUCLEIC_BACKBONE = _openbabel.NUCLEIC_BACKBONE SHAPELY_BACKBONE = _openbabel.SHAPELY_BACKBONE SHAPELY_SPECIAL = _openbabel.SHAPELY_SPECIAL SIDECHAIN = _openbabel.SIDECHAIN SUGAR_PHOSPHATE = _openbabel.SUGAR_PHOSPHATE ALA = _openbabel.ALA GLY = _openbabel.GLY LEU = _openbabel.LEU SER = _openbabel.SER VAL = _openbabel.VAL THR = _openbabel.THR LYS = _openbabel.LYS ASP = _openbabel.ASP ILE = _openbabel.ILE ASN = _openbabel.ASN GLU = _openbabel.GLU PRO = _openbabel.PRO ARG = _openbabel.ARG PHE = _openbabel.PHE GLN = _openbabel.GLN TYR = _openbabel.TYR HIS = _openbabel.HIS CYS = _openbabel.CYS MET = _openbabel.MET TRP = _openbabel.TRP ASX = _openbabel.ASX GLX = _openbabel.GLX PCA = _openbabel.PCA HYP = _openbabel.HYP resA = _openbabel.resA resC = _openbabel.resC resG = _openbabel.resG resT = _openbabel.resT resU = _openbabel.resU UPLUS = _openbabel.UPLUS resI = _openbabel.resI _1MA = _openbabel._1MA _5MC = _openbabel._5MC OMC = _openbabel.OMC _1MG = _openbabel._1MG _2MG = _openbabel._2MG M2G = _openbabel.M2G _7MG = _openbabel._7MG OMG = _openbabel.OMG YG = _openbabel.YG H2U = _openbabel.H2U _5MU = _openbabel._5MU PSU = _openbabel.PSU UNK = _openbabel.UNK ACE = _openbabel.ACE FOR = _openbabel.FOR HOH = _openbabel.HOH DOD = _openbabel.DOD SO4 = _openbabel.SO4 PO4 = _openbabel.PO4 NAD = _openbabel.NAD COA = _openbabel.COA NAP = _openbabel.NAP NDP = _openbabel.NDP AMINO = _openbabel.AMINO AMINO_NUCLEO = _openbabel.AMINO_NUCLEO COENZYME = _openbabel.COENZYME ION = _openbabel.ION NUCLEO = _openbabel.NUCLEO PROTEIN = _openbabel.PROTEIN PURINE = _openbabel.PURINE PYRIMIDINE = _openbabel.PYRIMIDINE SOLVENT = _openbabel.SOLVENT WATER = _openbabel.WATER class OBInternalCoord(object): thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag') __repr__ = _swig_repr _a = _swig_property(_openbabel.OBInternalCoord__a_get, _openbabel.OBInternalCoord__a_set) _b = _swig_property(_openbabel.OBInternalCoord__b_get, _openbabel.OBInternalCoord__b_set) _c = _swig_property(_openbabel.OBInternalCoord__c_get, _openbabel.OBInternalCoord__c_set) _dst = _swig_property(_openbabel.OBInternalCoord__dst_get, _openbabel.OBInternalCoord__dst_set) _ang = _swig_property(_openbabel.OBInternalCoord__ang_get, _openbabel.OBInternalCoord__ang_set) _tor = _swig_property(_openbabel.OBInternalCoord__tor_get, _openbabel.OBInternalCoord__tor_set) def __init__(self, a=None, b=None, c=None, dst=0.0, ang=0.0, tor=0.0): _openbabel.OBInternalCoord_swiginit(self, _openbabel.new_OBInternalCoord(a, b, c, dst, ang, tor)) __swig_destroy__ = _openbabel.delete_OBInternalCoord OBInternalCoord_swigregister = _openbabel.OBInternalCoord_swigregister OBInternalCoord_swigregister(OBInternalCoord) OB_4RING_ATOM = _openbabel.OB_4RING_ATOM OB_3RING_ATOM = _openbabel.OB_3RING_ATOM OB_AROMATIC_ATOM = _openbabel.OB_AROMATIC_ATOM OB_RING_ATOM = _openbabel.OB_RING_ATOM OB_DONOR_ATOM = _openbabel.OB_DONOR_ATOM OB_ACCEPTOR_ATOM = _openbabel.OB_ACCEPTOR_ATOM OBATOM_TYPE_LEN = _openbabel.OBATOM_TYPE_LEN class OBAtom(OBBase): thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag') __repr__ = _swig_repr Visit = _swig_property(_openbabel.OBAtom_Visit_get, _openbabel.OBAtom_Visit_set) def __init__(self): _openbabel.OBAtom_swiginit(self, _openbabel.new_OBAtom()) __swig_destroy__ = _openbabel.delete_OBAtom OBAtom.__eq__ = new_instancemethod(_openbabel.OBAtom___eq__, None, OBAtom) OBAtom.Duplicate = new_instancemethod(_openbabel.OBAtom_Duplicate, None, OBAtom) OBAtom.SetIdx = new_instancemethod(_openbabel.OBAtom_SetIdx, None, OBAtom) OBAtom.SetId = new_instancemethod(_openbabel.OBAtom_SetId, None, OBAtom) OBAtom.SetHyb = new_instancemethod(_openbabel.OBAtom_SetHyb, None, OBAtom) OBAtom.SetAtomicNum = new_instancemethod(_openbabel.OBAtom_SetAtomicNum, None, OBAtom) OBAtom.SetIsotope = new_instancemethod(_openbabel.OBAtom_SetIsotope, None, OBAtom) OBAtom.SetImplicitHCount = new_instancemethod(_openbabel.OBAtom_SetImplicitHCount, None, OBAtom) OBAtom.SetFormalCharge = new_instancemethod(_openbabel.OBAtom_SetFormalCharge, None, OBAtom) OBAtom.SetSpinMultiplicity = new_instancemethod(_openbabel.OBAtom_SetSpinMultiplicity, None, OBAtom) OBAtom.SetType = new_instancemethod(_openbabel.OBAtom_SetType, None, OBAtom) OBAtom.SetPartialCharge = new_instancemethod(_openbabel.OBAtom_SetPartialCharge, None, OBAtom) OBAtom.SetCoordPtr = new_instancemethod(_openbabel.OBAtom_SetCoordPtr, None, OBAtom) OBAtom.SetVector = new_instancemethod(_openbabel.OBAtom_SetVector, None, OBAtom) OBAtom.SetResidue = new_instancemethod(_openbabel.OBAtom_SetResidue, None, OBAtom) OBAtom.SetParent = new_instancemethod(_openbabel.OBAtom_SetParent, None, OBAtom) OBAtom.SetAromatic = new_instancemethod(_openbabel.OBAtom_SetAromatic, None, OBAtom) OBAtom.SetInRing = new_instancemethod(_openbabel.OBAtom_SetInRing, None, OBAtom) OBAtom.ClearCoordPtr = new_instancemethod(_openbabel.OBAtom_ClearCoordPtr, None, OBAtom) OBAtom.GetFormalCharge = new_instancemethod(_openbabel.OBAtom_GetFormalCharge, None, OBAtom) OBAtom.GetAtomicNum = new_instancemethod(_openbabel.OBAtom_GetAtomicNum, None, OBAtom) OBAtom.GetIsotope = new_instancemethod(_openbabel.OBAtom_GetIsotope, None, OBAtom) OBAtom.GetSpinMultiplicity = new_instancemethod(_openbabel.OBAtom_GetSpinMultiplicity, None, OBAtom) OBAtom.GetAtomicMass = new_instancemethod(_openbabel.OBAtom_GetAtomicMass, None, OBAtom) OBAtom.GetExactMass = new_instancemethod(_openbabel.OBAtom_GetExactMass, None, OBAtom) OBAtom.GetIdx = new_instancemethod(_openbabel.OBAtom_GetIdx, None, OBAtom) OBAtom.GetIndex = new_instancemethod(_openbabel.OBAtom_GetIndex, None, OBAtom) OBAtom.GetId = new_instancemethod(_openbabel.OBAtom_GetId, None, OBAtom) OBAtom.GetCoordinateIdx = new_instancemethod(_openbabel.OBAtom_GetCoordinateIdx, None, OBAtom) OBAtom.GetExplicitDegree = new_instancemethod(_openbabel.OBAtom_GetExplicitDegree, None, OBAtom) OBAtom.GetTotalDegree = new_instancemethod(_openbabel.OBAtom_GetTotalDegree, None, OBAtom) OBAtom.GetExplicitValence = new_instancemethod(_openbabel.OBAtom_GetExplicitValence, None, OBAtom) OBAtom.GetTotalValence = new_instancemethod(_openbabel.OBAtom_GetTotalValence, None, OBAtom) OBAtom.GetHyb = new_instancemethod(_openbabel.OBAtom_GetHyb, None, OBAtom) OBAtom.GetImplicitHCount = new_instancemethod(_openbabel.OBAtom_GetImplicitHCount, None, OBAtom) OBAtom.GetHvyDegree = new_instancemethod(_openbabel.OBAtom_GetHvyDegree, None, OBAtom) OBAtom.GetHeteroDegree = new_instancemethod(_openbabel.OBAtom_GetHeteroDegree, None, OBAtom) OBAtom.GetType = new_instancemethod(_openbabel.OBAtom_GetType, None, OBAtom) OBAtom.GetX = new_instancemethod(_openbabel.OBAtom_GetX, None, OBAtom) OBAtom.GetY = new_instancemethod(_openbabel.OBAtom_GetY, None, OBAtom) OBAtom.GetZ = new_instancemethod(_openbabel.OBAtom_GetZ, None, OBAtom) OBAtom.x = new_instancemethod(_openbabel.OBAtom_x, None, OBAtom) OBAtom.y = new_instancemethod(_openbabel.OBAtom_y, None, OBAtom) OBAtom.z = new_instancemethod(_openbabel.OBAtom_z, None, OBAtom) OBAtom.GetCoordinate = new_instancemethod(_openbabel.OBAtom_GetCoordinate, None, OBAtom) OBAtom.GetVector = new_instancemethod(_openbabel.OBAtom_GetVector, None, OBAtom) OBAtom.GetPartialCharge = new_instancemethod(_openbabel.OBAtom_GetPartialCharge, None, OBAtom) OBAtom.GetResidue = new_instancemethod(_openbabel.OBAtom_GetResidue, None, OBAtom) OBAtom.GetParent = new_instancemethod(_openbabel.OBAtom_GetParent, None, OBAtom) OBAtom.GetNewBondVector = new_instancemethod(_openbabel.OBAtom_GetNewBondVector, None, OBAtom) OBAtom.GetBond = new_instancemethod(_openbabel.OBAtom_GetBond, None, OBAtom) OBAtom.BeginBonds = new_instancemethod(_openbabel.OBAtom_BeginBonds, None, OBAtom) OBAtom.EndBonds = new_instancemethod(_openbabel.OBAtom_EndBonds, None, OBAtom) OBAtom.BeginBond = new_instancemethod(_openbabel.OBAtom_BeginBond, None, OBAtom) OBAtom.NextBond = new_instancemethod(_openbabel.OBAtom_NextBond, None, OBAtom) OBAtom.BeginNbrAtom = new_instancemethod(_openbabel.OBAtom_BeginNbrAtom, None, OBAtom) OBAtom.NextNbrAtom = new_instancemethod(_openbabel.OBAtom_NextNbrAtom, None, OBAtom) OBAtom.GetDistance = new_instancemethod(_openbabel.OBAtom_GetDistance, None, OBAtom) OBAtom.GetAngle = new_instancemethod(_openbabel.OBAtom_GetAngle, None, OBAtom) OBAtom.NewResidue = new_instancemethod(_openbabel.OBAtom_NewResidue, None, OBAtom) OBAtom.AddResidue = new_instancemethod(_openbabel.OBAtom_AddResidue, None, OBAtom) OBAtom.DeleteResidue = new_instancemethod(_openbabel.OBAtom_DeleteResidue, None, OBAtom) OBAtom.AddBond = new_instancemethod(_openbabel.OBAtom_AddBond, None, OBAtom) OBAtom.InsertBond = new_instancemethod(_openbabel.OBAtom_InsertBond, None, OBAtom) OBAtom.DeleteBond = new_instancemethod(_openbabel.OBAtom_DeleteBond, None, OBAtom) OBAtom.ClearBond = new_instancemethod(_openbabel.OBAtom_ClearBond, None, OBAtom) OBAtom.HtoMethyl = new_instancemethod(_openbabel.OBAtom_HtoMethyl, None, OBAtom) OBAtom.SetHybAndGeom = new_instancemethod(_openbabel.OBAtom_SetHybAndGeom, None, OBAtom) OBAtom.CountFreeOxygens = new_instancemethod(_openbabel.OBAtom_CountFreeOxygens, None, OBAtom) OBAtom.CountFreeSulfurs = new_instancemethod(_openbabel.OBAtom_CountFreeSulfurs, None, OBAtom) OBAtom.ExplicitHydrogenCount = new_instancemethod(_openbabel.OBAtom_ExplicitHydrogenCount, None, OBAtom) OBAtom.MemberOfRingCount = new_instancemethod(_openbabel.OBAtom_MemberOfRingCount, None, OBAtom) OBAtom.MemberOfRingSize = new_instancemethod(_openbabel.OBAtom_MemberOfRingSize, None, OBAtom) OBAtom.CountRingBonds = new_instancemethod(_openbabel.OBAtom_CountRingBonds, None, OBAtom) OBAtom.SmallestBondAngle = new_instancemethod(_openbabel.OBAtom_SmallestBondAngle, None, OBAtom) OBAtom.AverageBondAngle = new_instancemethod(_openbabel.OBAtom_AverageBondAngle, None, OBAtom) OBAtom.LewisAcidBaseCounts = new_instancemethod(_openbabel.OBAtom_LewisAcidBaseCounts, None, OBAtom) OBAtom.HasResidue = new_instancemethod(_openbabel.OBAtom_HasResidue, None, OBAtom) OBAtom.IsHetAtom = new_instancemethod(_openbabel.OBAtom_IsHetAtom, None, OBAtom) OBAtom.IsElement = new_instancemethod(_openbabel.OBAtom_IsElement, None, OBAtom) OBAtom.IsAromatic = new_instancemethod(_openbabel.OBAtom_IsAromatic, None, OBAtom) OBAtom.IsInRing = new_instancemethod(_openbabel.OBAtom_IsInRing, None, OBAtom) OBAtom.IsInRingSize = new_instancemethod(_openbabel.OBAtom_IsInRingSize, None, OBAtom) OBAtom.IsHeteroatom = new_instancemethod(_openbabel.OBAtom_IsHeteroatom, None, OBAtom) OBAtom.IsConnected = new_instancemethod(_openbabel.OBAtom_IsConnected, None, OBAtom) OBAtom.IsOneThree = new_instancemethod(_openbabel.OBAtom_IsOneThree, None, OBAtom) OBAtom.IsOneFour = new_instancemethod(_openbabel.OBAtom_IsOneFour, None, OBAtom) OBAtom.IsCarboxylOxygen = new_instancemethod(_openbabel.OBAtom_IsCarboxylOxygen, None, OBAtom) OBAtom.IsPhosphateOxygen = new_instancemethod(_openbabel.OBAtom_IsPhosphateOxygen, None, OBAtom) OBAtom.IsSulfateOxygen = new_instancemethod(_openbabel.OBAtom_IsSulfateOxygen, None, OBAtom) OBAtom.IsNitroOxygen = new_instancemethod(_openbabel.OBAtom_IsNitroOxygen, None, OBAtom) OBAtom.IsAmideNitrogen = new_instancemethod(_openbabel.OBAtom_IsAmideNitrogen, None, OBAtom) OBAtom.IsPolarHydrogen = new_instancemethod(_openbabel.OBAtom_IsPolarHydrogen, None, OBAtom) OBAtom.IsNonPolarHydrogen = new_instancemethod(_openbabel.OBAtom_IsNonPolarHydrogen, None, OBAtom) OBAtom.IsAromaticNOxide = new_instancemethod(_openbabel.OBAtom_IsAromaticNOxide, None, OBAtom) OBAtom.IsChiral = new_instancemethod(_openbabel.OBAtom_IsChiral, None, OBAtom) OBAtom.IsPeriodic = new_instancemethod(_openbabel.OBAtom_IsPeriodic, None, OBAtom) OBAtom.IsAxial = new_instancemethod(_openbabel.OBAtom_IsAxial, None, OBAtom) OBAtom.IsHbondAcceptor = new_instancemethod(_openbabel.OBAtom_IsHbondAcceptor, None, OBAtom) OBAtom.IsHbondAcceptorSimple = new_instancemethod(_openbabel.OBAtom_IsHbondAcceptorSimple, None, OBAtom) OBAtom.IsHbondDonor = new_instancemethod(_openbabel.OBAtom_IsHbondDonor, None, OBAtom) OBAtom.IsHbondDonorH = new_instancemethod(_openbabel.OBAtom_IsHbondDonorH, None, OBAtom) OBAtom.IsMetal = new_instancemethod(_openbabel.OBAtom_IsMetal, None, OBAtom) OBAtom.HasAlphaBetaUnsat = new_instancemethod(_openbabel.OBAtom_HasAlphaBetaUnsat, None, OBAtom) OBAtom.HasBondOfOrder = new_instancemethod(_openbabel.OBAtom_HasBondOfOrder, None, OBAtom) OBAtom.CountBondsOfOrder = new_instancemethod(_openbabel.OBAtom_CountBondsOfOrder, None, OBAtom) OBAtom.HighestBondOrder = new_instancemethod(_openbabel.OBAtom_HighestBondOrder, None, OBAtom) OBAtom.HasNonSingleBond = new_instancemethod(_openbabel.OBAtom_HasNonSingleBond, None, OBAtom) OBAtom.HasSingleBond = new_instancemethod(_openbabel.OBAtom_HasSingleBond, None, OBAtom) OBAtom.HasDoubleBond = new_instancemethod(_openbabel.OBAtom_HasDoubleBond, None, OBAtom) OBAtom.HasAromaticBond = new_instancemethod(_openbabel.OBAtom_HasAromaticBond, None, OBAtom) OBAtom.MatchesSMARTS = new_instancemethod(_openbabel.OBAtom_MatchesSMARTS, None, OBAtom) OBAtom_swigregister = _openbabel.OBAtom_swigregister OBAtom_swigregister(OBAtom) OB_AROMATIC_BOND = _openbabel.OB_AROMATIC_BOND OB_WEDGE_BOND = _openbabel.OB_WEDGE_BOND OB_HASH_BOND = _openbabel.OB_HASH_BOND OB_RING_BOND = _openbabel.OB_RING_BOND OB_CLOSURE_BOND = _openbabel.OB_CLOSURE_BOND OB_WEDGE_OR_HASH_BOND = _openbabel.OB_WEDGE_OR_HASH_BOND class OBBond(OBBase): thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag') __repr__ = _swig_repr Aromatic = _openbabel.OBBond_Aromatic Ring = _openbabel.OBBond_Ring Closure = _openbabel.OBBond_Closure Wedge = _openbabel.OBBond_Wedge Hash = _openbabel.OBBond_Hash WedgeOrHash = _openbabel.OBBond_WedgeOrHash CisOrTrans = _openbabel.OBBond_CisOrTrans Visit = _swig_property(_openbabel.OBBond_Visit_get, _openbabel.OBBond_Visit_set) def __init__(self): _openbabel.OBBond_swiginit(self, _openbabel.new_OBBond()) __swig_destroy__ = _openbabel.delete_OBBond OBBond.SetIdx = new_instancemethod(_openbabel.OBBond_SetIdx, None, OBBond) OBBond.SetId = new_instancemethod(_openbabel.OBBond_SetId, None, OBBond) OBBond.SetBondOrder = new_instancemethod(_openbabel.OBBond_SetBondOrder, None, OBBond) OBBond.SetBegin = new_instancemethod(_openbabel.OBBond_SetBegin, None, OBBond) OBBond.SetEnd = new_instancemethod(_openbabel.OBBond_SetEnd, None, OBBond) OBBond.SetParent = new_instancemethod(_openbabel.OBBond_SetParent, None, OBBond) OBBond.SetLength = new_instancemethod(_openbabel.OBBond_SetLength, None, OBBond) OBBond.Set = new_instancemethod(_openbabel.OBBond_Set, None, OBBond) OBBond.SetAromatic = new_instancemethod(_openbabel.OBBond_SetAromatic, None, OBBond) OBBond.SetWedge = new_instancemethod(_openbabel.OBBond_SetWedge, None, OBBond) OBBond.SetHash = new_instancemethod(_openbabel.OBBond_SetHash, None, OBBond) OBBond.SetWedgeOrHash = new_instancemethod(_openbabel.OBBond_SetWedgeOrHash, None, OBBond) OBBond.SetInRing = new_instancemethod(_openbabel.OBBond_SetInRing, None, OBBond) OBBond.SetClosure = new_instancemethod(_openbabel.OBBond_SetClosure, None, OBBond) OBBond.GetIdx = new_instancemethod(_openbabel.OBBond_GetIdx, None, OBBond) OBBond.GetId = new_instancemethod(_openbabel.OBBond_GetId, None, OBBond) OBBond.GetBondOrder = new_instancemethod(_openbabel.OBBond_GetBondOrder, None, OBBond) OBBond.GetFlags = new_instancemethod(_openbabel.OBBond_GetFlags, None, OBBond) OBBond.GetBeginAtomIdx = new_instancemethod(_openbabel.OBBond_GetBeginAtomIdx, None, OBBond) OBBond.GetEndAtomIdx = new_instancemethod(_openbabel.OBBond_GetEndAtomIdx, None, OBBond) OBBond.GetBeginAtom = new_instancemethod(_openbabel.OBBond_GetBeginAtom, None, OBBond) OBBond.GetEndAtom = new_instancemethod(_openbabel.OBBond_GetEndAtom, None, OBBond) OBBond.GetNbrAtom = new_instancemethod(_openbabel.OBBond_GetNbrAtom, None, OBBond) OBBond.GetParent = new_instancemethod(_openbabel.OBBond_GetParent, None, OBBond) OBBond.GetEquibLength = new_instancemethod(_openbabel.OBBond_GetEquibLength, None, OBBond) OBBond.GetLength = new_instancemethod(_openbabel.OBBond_GetLength, None, OBBond) OBBond.GetNbrAtomIdx = new_instancemethod(_openbabel.OBBond_GetNbrAtomIdx, None, OBBond) OBBond.FindSmallestRing = new_instancemethod(_openbabel.OBBond_FindSmallestRing, None, OBBond) OBBond.IsAromatic = new_instancemethod(_openbabel.OBBond_IsAromatic, None, OBBond) OBBond.IsInRing = new_instancemethod(_openbabel.OBBond_IsInRing, None, OBBond) OBBond.IsRotor = new_instancemethod(_openbabel.OBBond_IsRotor, None, OBBond) OBBond.IsPeriodic = new_instancemethod(_openbabel.OBBond_IsPeriodic, None, OBBond) OBBond.IsAmide = new_instancemethod(_openbabel.OBBond_IsAmide, None, OBBond) OBBond.IsPrimaryAmide = new_instancemethod(_openbabel.OBBond_IsPrimaryAmide, None, OBBond) OBBond.IsSecondaryAmide = new_instancemethod(_openbabel.OBBond_IsSecondaryAmide, None, OBBond) OBBond.IsTertiaryAmide = new_instancemethod(_openbabel.OBBond_IsTertiaryAmide, None, OBBond) OBBond.IsEster = new_instancemethod(_openbabel.OBBond_IsEster, None, OBBond) OBBond.IsCarbonyl = new_instancemethod(_openbabel.OBBond_IsCarbonyl, None, OBBond) OBBond.IsClosure = new_instancemethod(_openbabel.OBBond_IsClosure, None, OBBond) OBBond.IsWedge = new_instancemethod(_openbabel.OBBond_IsWedge, None, OBBond) OBBond.IsHash = new_instancemethod(_openbabel.OBBond_IsHash, None, OBBond) OBBond.IsWedgeOrHash = new_instancemethod(_openbabel.OBBond_IsWedgeOrHash, None, OBBond) OBBond.IsCisOrTrans = new_instancemethod(_openbabel.OBBond_IsCisOrTrans, None, OBBond) OBBond.IsDoubleBondGeometry = new_instancemethod(_openbabel.OBBond_IsDoubleBondGeometry, None, OBBond) OBBond_swigregister = _openbabel.OBBond_swigregister OBBond_swigregister(OBBond) class OBReaction(OBBase): thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag') __repr__ = _swig_repr def __init__(self): _openbabel.OBReaction_swiginit(self, _openbabel.new_OBReaction()) ClassDescription = staticmethod(_openbabel.OBReaction_ClassDescription) __swig_destroy__ = _openbabel.delete_OBReaction OBReaction.NumReactants = new_instancemethod(_openbabel.OBReaction_NumReactants, None, OBReaction) OBReaction.NumProducts = new_instancemethod(_openbabel.OBReaction_NumProducts, None, OBReaction) OBReaction.NumAgents = new_instancemethod(_openbabel.OBReaction_NumAgents, None, OBReaction) OBReaction.AddReactant = new_instancemethod(_openbabel.OBReaction_AddReactant, None, OBReaction) OBReaction.AddProduct = new_instancemethod(_openbabel.OBReaction_AddProduct, None, OBReaction) OBReaction.SetTransitionState = new_instancemethod(_openbabel.OBReaction_SetTransitionState, None, OBReaction) OBReaction.AddAgent = new_instancemethod(_openbabel.OBReaction_AddAgent, None, OBReaction) OBReaction.GetReactant = new_instancemethod(_openbabel.OBReaction_GetReactant, None, OBReaction) OBReaction.GetProduct = new_instancemethod(_openbabel.OBReaction_GetProduct, None, OBReaction) OBReaction.GetAgent = new_instancemethod(_openbabel.OBReaction_GetAgent, None, OBReaction) OBReaction.GetTransitionState = new_instancemethod(_openbabel.OBReaction_GetTransitionState, None, OBReaction) OBReaction.GetTitle = new_instancemethod(_openbabel.OBReaction_GetTitle, None, OBReaction) OBReaction.GetComment = new_instancemethod(_openbabel.OBReaction_GetComment, None, OBReaction) OBReaction.SetTitle = new_instancemethod(_openbabel.OBReaction_SetTitle, None, OBReaction) OBReaction.SetComment = new_instancemethod(_openbabel.OBReaction_SetComment, None, OBReaction) OBReaction.IsReversible = new_instancemethod(_openbabel.OBReaction_IsReversible, None, OBReaction) OBReaction.SetReversible = new_instancemethod(_openbabel.OBReaction_SetReversible, None, OBReaction) OBReaction_swigregister = _openbabel.OBReaction_swigregister OBReaction_swigregister(OBReaction) def OBReaction_ClassDescription(): return _openbabel.OBReaction_ClassDescription() OBReaction_ClassDescription = _openbabel.OBReaction_ClassDescription NO_REACTIONROLE = _openbabel.NO_REACTIONROLE REACTANT = _openbabel.REACTANT AGENT = _openbabel.AGENT PRODUCT = _openbabel.PRODUCT class OBReactionFacade(object): thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag') __repr__ = _swig_repr def __init__(self, mol): _openbabel.OBReactionFacade_swiginit(self, _openbabel.new_OBReactionFacade(mol)) __swig_destroy__ = _openbabel.delete_OBReactionFacade OBReactionFacade.AssignComponentIds = new_instancemethod(_openbabel.OBReactionFacade_AssignComponentIds, None, OBReactionFacade) OBReactionFacade.GetRole = new_instancemethod(_openbabel.OBReactionFacade_GetRole, None, OBReactionFacade) OBReactionFacade.GetComponentId = new_instancemethod(_openbabel.OBReactionFacade_GetComponentId, None, OBReactionFacade) OBReactionFacade.SetRole = new_instancemethod(_openbabel.OBReactionFacade_SetRole, None, OBReactionFacade) OBReactionFacade.SetComponentId = new_instancemethod(_openbabel.OBReactionFacade_SetComponentId, None, OBReactionFacade) OBReactionFacade.IsValid = new_instancemethod(_openbabel.OBReactionFacade_IsValid, None, OBReactionFacade) OBReactionFacade.AddComponent = new_instancemethod(_openbabel.OBReactionFacade_AddComponent, None, OBReactionFacade) OBReactionFacade.ClearInternalState = new_instancemethod(_openbabel.OBReactionFacade_ClearInternalState, None, OBReactionFacade) OBReactionFacade.GetComponent = new_instancemethod(_openbabel.OBReactionFacade_GetComponent, None, OBReactionFacade) OBReactionFacade.NumComponents = new_instancemethod(_openbabel.OBReactionFacade_NumComponents, None, OBReactionFacade) OBReactionFacade.ReassignComponent = new_instancemethod(_openbabel.OBReactionFacade_ReassignComponent, None, OBReactionFacade) OBReactionFacade_swigregister = _openbabel.OBReactionFacade_swigregister OBReactionFacade_swigregister(OBReactionFacade) def exceptionIter(*args): raise Exception("""\nThis method can only be used from C++. To iterate from Python use the Iter classes (OBMolAtomIter, etc.) as described at http://openbabel.org/wiki/Python""") OB_SSSR_MOL = _openbabel.OB_SSSR_MOL OB_RINGFLAGS_MOL = _openbabel.OB_RINGFLAGS_MOL OB_AROMATIC_MOL = _openbabel.OB_AROMATIC_MOL OB_ATOMTYPES_MOL = _openbabel.OB_ATOMTYPES_MOL OB_CHIRALITY_MOL = _openbabel.OB_CHIRALITY_MOL OB_PCHARGE_MOL = _openbabel.OB_PCHARGE_MOL OB_HYBRID_MOL = _openbabel.OB_HYBRID_MOL OB_CLOSURE_MOL = _openbabel.OB_CLOSURE_MOL OB_H_ADDED_MOL = _openbabel.OB_H_ADDED_MOL OB_PH_CORRECTED_MOL = _openbabel.OB_PH_CORRECTED_MOL OB_CHAINS_MOL = _openbabel.OB_CHAINS_MOL OB_TCHARGE_MOL = _openbabel.OB_TCHARGE_MOL OB_TSPIN_MOL = _openbabel.OB_TSPIN_MOL OB_RINGTYPES_MOL = _openbabel.OB_RINGTYPES_MOL OB_PATTERN_STRUCTURE = _openbabel.OB_PATTERN_STRUCTURE OB_LSSR_MOL = _openbabel.OB_LSSR_MOL OB_ATOMSPIN_MOL = _openbabel.OB_ATOMSPIN_MOL OB_REACTION_MOL = _openbabel.OB_REACTION_MOL OB_PERIODIC_MOL = _openbabel.OB_PERIODIC_MOL OB_CURRENT_CONFORMER = _openbabel.OB_CURRENT_CONFORMER AllHydrogen = _openbabel.AllHydrogen PolarHydrogen = _openbabel.PolarHydrogen NonPolarHydrogen = _openbabel.NonPolarHydrogen class OBMol(OBBase): thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag') __repr__ = _swig_repr def __init__(self, *args): _openbabel.OBMol_swiginit(self, _openbabel.new_OBMol(*args)) __swig_destroy__ = _openbabel.delete_OBMol ClassDescription = staticmethod(_openbabel.OBMol_ClassDescription) OBMol.__iadd__ = new_instancemethod(_openbabel.OBMol___iadd__, None, OBMol) OBMol.ReserveAtoms = new_instancemethod(_openbabel.OBMol_ReserveAtoms, None, OBMol) OBMol.DestroyAtom = new_instancemethod(_openbabel.OBMol_DestroyAtom, None, OBMol) OBMol.DestroyBond = new_instancemethod(_openbabel.OBMol_DestroyBond, None, OBMol) OBMol.DestroyResidue = new_instancemethod(_openbabel.OBMol_DestroyResidue, None, OBMol) OBMol.AddAtom = new_instancemethod(_openbabel.OBMol_AddAtom, None, OBMol) OBMol.InsertAtom = new_instancemethod(_openbabel.OBMol_InsertAtom, None, OBMol) OBMol.AddBond = new_instancemethod(_openbabel.OBMol_AddBond, None, OBMol) OBMol.AddResidue = new_instancemethod(_openbabel.OBMol_AddResidue, None, OBMol) OBMol.NewAtom = new_instancemethod(_openbabel.OBMol_NewAtom, None, OBMol) OBMol.NewBond = new_instancemethod(_openbabel.OBMol_NewBond, None, OBMol) OBMol.NewResidue = new_instancemethod(_openbabel.OBMol_NewResidue, None, OBMol) OBMol.DeleteAtom = new_instancemethod(_openbabel.OBMol_DeleteAtom, None, OBMol) OBMol.DeleteBond = new_instancemethod(_openbabel.OBMol_DeleteBond, None, OBMol) OBMol.DeleteResidue = new_instancemethod(_openbabel.OBMol_DeleteResidue, None, OBMol) OBMol.BeginModify = new_instancemethod(_openbabel.OBMol_BeginModify, None, OBMol) OBMol.EndModify = new_instancemethod(_openbabel.OBMol_EndModify, None, OBMol) OBMol.GetMod = new_instancemethod(_openbabel.OBMol_GetMod, None, OBMol) OBMol.IncrementMod = new_instancemethod(_openbabel.OBMol_IncrementMod, None, OBMol) OBMol.DecrementMod = new_instancemethod(_openbabel.OBMol_DecrementMod, None, OBMol) OBMol.GetFlags = new_instancemethod(_openbabel.OBMol_GetFlags, None, OBMol) OBMol.GetTitle = new_instancemethod(_openbabel.OBMol_GetTitle, None, OBMol) OBMol.NumAtoms = new_instancemethod(_openbabel.OBMol_NumAtoms, None, OBMol) OBMol.NumBonds = new_instancemethod(_openbabel.OBMol_NumBonds, None, OBMol) OBMol.NumHvyAtoms = new_instancemethod(_openbabel.OBMol_NumHvyAtoms, None, OBMol) OBMol.NumResidues = new_instancemethod(_openbabel.OBMol_NumResidues, None, OBMol) OBMol.NumRotors = new_instancemethod(_openbabel.OBMol_NumRotors, None, OBMol) OBMol.GetAtom = new_instancemethod(_openbabel.OBMol_GetAtom, None, OBMol) OBMol.GetAtomById = new_instancemethod(_openbabel.OBMol_GetAtomById, None, OBMol) OBMol.GetFirstAtom = new_instancemethod(_openbabel.OBMol_GetFirstAtom, None, OBMol) OBMol.GetBondById = new_instancemethod(_openbabel.OBMol_GetBondById, None, OBMol) OBMol.GetBond = new_instancemethod(_openbabel.OBMol_GetBond, None, OBMol) OBMol.GetResidue = new_instancemethod(_openbabel.OBMol_GetResidue, None, OBMol) OBMol.GetInternalCoord = new_instancemethod(_openbabel.OBMol_GetInternalCoord, None, OBMol) OBMol.GetTorsion = new_instancemethod(_openbabel.OBMol_GetTorsion, None, OBMol) OBMol.GetAngle = new_instancemethod(_openbabel.OBMol_GetAngle, None, OBMol) OBMol.AreInSameRing = new_instancemethod(_openbabel.OBMol_AreInSameRing, None, OBMol) OBMol.GetFormula = new_instancemethod(_openbabel.OBMol_GetFormula, None, OBMol) OBMol.GetSpacedFormula = new_instancemethod(_openbabel.OBMol_GetSpacedFormula, None, OBMol) OBMol.GetMolWt = new_instancemethod(_openbabel.OBMol_GetMolWt, None, OBMol) OBMol.GetExactMass = new_instancemethod(_openbabel.OBMol_GetExactMass, None, OBMol) OBMol.GetTotalCharge = new_instancemethod(_openbabel.OBMol_GetTotalCharge, None, OBMol) OBMol.GetTotalSpinMultiplicity = new_instancemethod(_openbabel.OBMol_GetTotalSpinMultiplicity, None, OBMol) OBMol.GetDimension = new_instancemethod(_openbabel.OBMol_GetDimension, None, OBMol) OBMol.GetCoordinates = new_instancemethod(_openbabel.OBMol_GetCoordinates, None, OBMol) OBMol.GetSSSR = new_instancemethod(_openbabel.OBMol_GetSSSR, None, OBMol) OBMol.GetLSSR = new_instancemethod(_openbabel.OBMol_GetLSSR, None, OBMol) OBMol.AutomaticFormalCharge = new_instancemethod(_openbabel.OBMol_AutomaticFormalCharge, None, OBMol) OBMol.AutomaticPartialCharge = new_instancemethod(_openbabel.OBMol_AutomaticPartialCharge, None, OBMol) OBMol.SetTitle = new_instancemethod(_openbabel.OBMol_SetTitle, None, OBMol) OBMol.SetFormula = new_instancemethod(_openbabel.OBMol_SetFormula, None, OBMol) OBMol.SetEnergy = new_instancemethod(_openbabel.OBMol_SetEnergy, None, OBMol) OBMol.SetDimension = new_instancemethod(_openbabel.OBMol_SetDimension, None, OBMol) OBMol.SetTotalCharge = new_instancemethod(_openbabel.OBMol_SetTotalCharge, None, OBMol) OBMol.SetTotalSpinMultiplicity = new_instancemethod(_openbabel.OBMol_SetTotalSpinMultiplicity, None, OBMol) OBMol.SetInternalCoord = new_instancemethod(_openbabel.OBMol_SetInternalCoord, None, OBMol) OBMol.SetAutomaticFormalCharge = new_instancemethod(_openbabel.OBMol_SetAutomaticFormalCharge, None, OBMol) OBMol.SetAutomaticPartialCharge = new_instancemethod(_openbabel.OBMol_SetAutomaticPartialCharge, None, OBMol) OBMol.SetAromaticPerceived = new_instancemethod(_openbabel.OBMol_SetAromaticPerceived, None, OBMol) OBMol.SetSSSRPerceived = new_instancemethod(_openbabel.OBMol_SetSSSRPerceived, None, OBMol) OBMol.SetLSSRPerceived = new_instancemethod(_openbabel.OBMol_SetLSSRPerceived, None, OBMol) OBMol.SetRingAtomsAndBondsPerceived = new_instancemethod(_openbabel.OBMol_SetRingAtomsAndBondsPerceived, None, OBMol) OBMol.SetAtomTypesPerceived = new_instancemethod(_openbabel.OBMol_SetAtomTypesPerceived, None, OBMol) OBMol.SetRingTypesPerceived = new_instancemethod(_openbabel.OBMol_SetRingTypesPerceived, None, OBMol) OBMol.SetChainsPerceived = new_instancemethod(_openbabel.OBMol_SetChainsPerceived, None, OBMol) OBMol.SetChiralityPerceived = new_instancemethod(_openbabel.OBMol_SetChiralityPerceived, None, OBMol) OBMol.SetPartialChargesPerceived = new_instancemethod(_openbabel.OBMol_SetPartialChargesPerceived, None, OBMol) OBMol.SetHybridizationPerceived = new_instancemethod(_openbabel.OBMol_SetHybridizationPerceived, None, OBMol) OBMol.SetClosureBondsPerceived = new_instancemethod(_openbabel.OBMol_SetClosureBondsPerceived, None, OBMol) OBMol.SetHydrogensAdded = new_instancemethod(_openbabel.OBMol_SetHydrogensAdded, None, OBMol) OBMol.SetCorrectedForPH = new_instancemethod(_openbabel.OBMol_SetCorrectedForPH, None, OBMol) OBMol.SetSpinMultiplicityAssigned = new_instancemethod(_openbabel.OBMol_SetSpinMultiplicityAssigned, None, OBMol) OBMol.SetIsPatternStructure = new_instancemethod(_openbabel.OBMol_SetIsPatternStructure, None, OBMol) OBMol.SetIsReaction = new_instancemethod(_openbabel.OBMol_SetIsReaction, None, OBMol) OBMol.SetPeriodicMol = new_instancemethod(_openbabel.OBMol_SetPeriodicMol, None, OBMol) OBMol.HasFlag = new_instancemethod(_openbabel.OBMol_HasFlag, None, OBMol) OBMol.SetFlag = new_instancemethod(_openbabel.OBMol_SetFlag, None, OBMol) OBMol.UnsetFlag = new_instancemethod(_openbabel.OBMol_UnsetFlag, None, OBMol) OBMol.SetFlags = new_instancemethod(_openbabel.OBMol_SetFlags, None, OBMol) OBMol.RenumberAtoms = new_instancemethod(_openbabel.OBMol_RenumberAtoms, None, OBMol) OBMol.SetCoordinates = new_instancemethod(_openbabel.OBMol_SetCoordinates, None, OBMol) OBMol.ToInertialFrame = new_instancemethod(_openbabel.OBMol_ToInertialFrame, None, OBMol) OBMol.Translate = new_instancemethod(_openbabel.OBMol_Translate, None, OBMol) OBMol.Rotate = new_instancemethod(_openbabel.OBMol_Rotate, None, OBMol) OBMol.DeleteHydrogens = new_instancemethod(_openbabel.OBMol_DeleteHydrogens, None, OBMol) OBMol.DeletePolarHydrogens = new_instancemethod(_openbabel.OBMol_DeletePolarHydrogens, None, OBMol) OBMol.DeleteNonPolarHydrogens = new_instancemethod(_openbabel.OBMol_DeleteNonPolarHydrogens, None, OBMol) OBMol.DeleteHydrogen = new_instancemethod(_openbabel.OBMol_DeleteHydrogen, None, OBMol) OBMol.AddHydrogens = new_instancemethod(_openbabel.OBMol_AddHydrogens, None, OBMol) OBMol.AddPolarHydrogens = new_instancemethod(_openbabel.OBMol_AddPolarHydrogens, None, OBMol) OBMol.AddNonPolarHydrogens = new_instancemethod(_openbabel.OBMol_AddNonPolarHydrogens, None, OBMol) OBMol.AddNewHydrogens = new_instancemethod(_openbabel.OBMol_AddNewHydrogens, None, OBMol) OBMol.StripSalts = new_instancemethod(_openbabel.OBMol_StripSalts, None, OBMol) OBMol.Separate = new_instancemethod(_openbabel.OBMol_Separate, None, OBMol) OBMol.GetNextFragment = new_instancemethod(_openbabel.OBMol_GetNextFragment, None, OBMol) OBMol.CopySubstructure = new_instancemethod(_openbabel.OBMol_CopySubstructure, None, OBMol) OBMol.ConvertDativeBonds = new_instancemethod(_openbabel.OBMol_ConvertDativeBonds, None, OBMol) OBMol.MakeDativeBonds = new_instancemethod(_openbabel.OBMol_MakeDativeBonds, None, OBMol) OBMol.ConvertZeroBonds = new_instancemethod(_openbabel.OBMol_ConvertZeroBonds, None, OBMol) OBMol.CorrectForPH = new_instancemethod(_openbabel.OBMol_CorrectForPH, None, OBMol) OBMol.AssignSpinMultiplicity = new_instancemethod(_openbabel.OBMol_AssignSpinMultiplicity, None, OBMol) OBMol.AssignTotalChargeToAtoms = new_instancemethod(_openbabel.OBMol_AssignTotalChargeToAtoms, None, OBMol) OBMol.Center = new_instancemethod(_openbabel.OBMol_Center, None, OBMol) OBMol.FindSSSR = new_instancemethod(_openbabel.OBMol_FindSSSR, None, OBMol) OBMol.FindLSSR = new_instancemethod(_openbabel.OBMol_FindLSSR, None, OBMol) OBMol.FindRingAtomsAndBonds = new_instancemethod(_openbabel.OBMol_FindRingAtomsAndBonds, None, OBMol) OBMol.FindChildren = new_instancemethod(_openbabel.OBMol_FindChildren, None, OBMol) OBMol.FindLargestFragment = new_instancemethod(_openbabel.OBMol_FindLargestFragment, None, OBMol) OBMol.ContigFragList = new_instancemethod(_openbabel.OBMol_ContigFragList, None, OBMol) OBMol.Align = new_instancemethod(_openbabel.OBMol_Align, None, OBMol) OBMol.ConnectTheDots = new_instancemethod(_openbabel.OBMol_ConnectTheDots, None, OBMol) OBMol.PerceiveBondOrders = new_instancemethod(_openbabel.OBMol_PerceiveBondOrders, None, OBMol) OBMol.FindAngles = new_instancemethod(_openbabel.OBMol_FindAngles, None, OBMol) OBMol.FindTorsions = new_instancemethod(_openbabel.OBMol_FindTorsions, None, OBMol) OBMol.GetGTDVector = new_instancemethod(_openbabel.OBMol_GetGTDVector, None, OBMol) OBMol.GetGIVector = new_instancemethod(_openbabel.OBMol_GetGIVector, None, OBMol) OBMol.GetGIDVector = new_instancemethod(_openbabel.OBMol_GetGIDVector, None, OBMol) OBMol.Has2D = new_instancemethod(_openbabel.OBMol_Has2D, None, OBMol) OBMol.Has3D = new_instancemethod(_openbabel.OBMol_Has3D, None, OBMol) OBMol.HasNonZeroCoords = new_instancemethod(_openbabel.OBMol_HasNonZeroCoords, None, OBMol) OBMol.HasAromaticPerceived = new_instancemethod(_openbabel.OBMol_HasAromaticPerceived, None, OBMol) OBMol.HasSSSRPerceived = new_instancemethod(_openbabel.OBMol_HasSSSRPerceived, None, OBMol) OBMol.HasLSSRPerceived = new_instancemethod(_openbabel.OBMol_HasLSSRPerceived, None, OBMol) OBMol.HasRingAtomsAndBondsPerceived = new_instancemethod(_openbabel.OBMol_HasRingAtomsAndBondsPerceived, None, OBMol) OBMol.HasAtomTypesPerceived = new_instancemethod(_openbabel.OBMol_HasAtomTypesPerceived, None, OBMol) OBMol.HasRingTypesPerceived = new_instancemethod(_openbabel.OBMol_HasRingTypesPerceived, None, OBMol) OBMol.HasChiralityPerceived = new_instancemethod(_openbabel.OBMol_HasChiralityPerceived, None, OBMol) OBMol.HasPartialChargesPerceived = new_instancemethod(_openbabel.OBMol_HasPartialChargesPerceived, None, OBMol) OBMol.HasHybridizationPerceived = new_instancemethod(_openbabel.OBMol_HasHybridizationPerceived, None, OBMol) OBMol.HasClosureBondsPerceived = new_instancemethod(_openbabel.OBMol_HasClosureBondsPerceived, None, OBMol) OBMol.HasChainsPerceived = new_instancemethod(_openbabel.OBMol_HasChainsPerceived, None, OBMol) OBMol.HasHydrogensAdded = new_instancemethod(_openbabel.OBMol_HasHydrogensAdded, None, OBMol) OBMol.IsCorrectedForPH = new_instancemethod(_openbabel.OBMol_IsCorrectedForPH, None, OBMol) OBMol.HasSpinMultiplicityAssigned = new_instancemethod(_openbabel.OBMol_HasSpinMultiplicityAssigned, None, OBMol) OBMol.IsReaction = new_instancemethod(_openbabel.OBMol_IsReaction, None, OBMol) OBMol.IsPeriodic = new_instancemethod(_openbabel.OBMol_IsPeriodic, None, OBMol) OBMol.Empty = new_instancemethod(_openbabel.OBMol_Empty, None, OBMol) OBMol.NumConformers = new_instancemethod(_openbabel.OBMol_NumConformers, None, OBMol) OBMol.SetConformers = new_instancemethod(_openbabel.OBMol_SetConformers, None, OBMol) OBMol.AddConformer = new_instancemethod(_openbabel.OBMol_AddConformer, None, OBMol) OBMol.SetConformer = new_instancemethod(_openbabel.OBMol_SetConformer, None, OBMol) OBMol.CopyConformer = new_instancemethod(_openbabel.OBMol_CopyConformer, None, OBMol) OBMol.DeleteConformer = new_instancemethod(_openbabel.OBMol_DeleteConformer, None, OBMol) OBMol.GetConformer = new_instancemethod(_openbabel.OBMol_GetConformer, None, OBMol) OBMol.SetEnergies = new_instancemethod(_openbabel.OBMol_SetEnergies, None, OBMol) OBMol.GetEnergies = new_instancemethod(_openbabel.OBMol_GetEnergies, None, OBMol) OBMol.GetEnergy = new_instancemethod(_openbabel.OBMol_GetEnergy, None, OBMol) OBMol.BeginConformer = new_instancemethod(_openbabel.OBMol_BeginConformer, None, OBMol) OBMol.NextConformer = new_instancemethod(_openbabel.OBMol_NextConformer, None, OBMol) OBMol.GetConformers = new_instancemethod(_openbabel.OBMol_GetConformers, None, OBMol) OBMol.BeginInternalCoord = new_instancemethod(_openbabel.OBMol_BeginInternalCoord, None, OBMol) OBMol.NextInternalCoord = new_instancemethod(_openbabel.OBMol_NextInternalCoord, None, OBMol) OBMol.SetTorsion = new_instancemethod(_openbabel.OBMol_SetTorsion, None, OBMol) OBMol_swigregister = _openbabel.OBMol_swigregister OBMol_swigregister(OBMol) def OBMol_ClassDescription(): return _openbabel.OBMol_ClassDescription() OBMol_ClassDescription = _openbabel.OBMol_ClassDescription def ThrowError(*args): return _openbabel.ThrowError(*args) ThrowError = _openbabel.ThrowError def CartesianToInternal(arg1, arg2): return _openbabel.CartesianToInternal(arg1, arg2) CartesianToInternal = _openbabel.CartesianToInternal def InternalToCartesian(arg1, arg2): return _openbabel.InternalToCartesian(arg1, arg2) InternalToCartesian = _openbabel.InternalToCartesian def NewExtension(arg1, arg2): return _openbabel.NewExtension(arg1, arg2) NewExtension = _openbabel.NewExtension BUFF_SIZE = _openbabel.BUFF_SIZE def get_rmat(arg1, arg2, arg3, arg4): return _openbabel.get_rmat(arg1, arg2, arg3, arg4) get_rmat = _openbabel.get_rmat def ob_make_rmat(mat, rmat): return _openbabel.ob_make_rmat(mat, rmat) ob_make_rmat = _openbabel.ob_make_rmat def qtrfit(r, f, size, u): return _openbabel.qtrfit(r, f, size, u) qtrfit = _openbabel.qtrfit def superimpose(arg1, arg2, arg3): return _openbabel.superimpose(arg1, arg2, arg3) superimpose = _openbabel.superimpose OBMol.BeginAtoms = OBMol.EndAtoms = OBMol.BeginAtom = OBMol.EndAtom = exceptionIter OBMol.BeginBonds = OBMol.EndBonds = OBMol.BeginBond = OBMol.EndBond = exceptionIter OBMol.BeginResidues = OBMol.EndResidues = OBMol.BeginResidue = OBMol.EndResidue = exceptionIter class OBRing(object): thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag') __repr__ = _swig_repr ring_id = _swig_property(_openbabel.OBRing_ring_id_get, _openbabel.OBRing_ring_id_set) _path = _swig_property(_openbabel.OBRing__path_get, _openbabel.OBRing__path_set) _pathset = _swig_property(_openbabel.OBRing__pathset_get, _openbabel.OBRing__pathset_set) def __init__(self, *args): _openbabel.OBRing_swiginit(self, _openbabel.new_OBRing(*args)) __swig_destroy__ = _openbabel.delete_OBRing OBRing.Size = new_instancemethod(_openbabel.OBRing_Size, None, OBRing) OBRing.PathSize = new_instancemethod(_openbabel.OBRing_PathSize, None, OBRing) OBRing.IsAromatic = new_instancemethod(_openbabel.OBRing_IsAromatic, None, OBRing) OBRing.SetType = new_instancemethod(_openbabel.OBRing_SetType, None, OBRing) OBRing.GetType = new_instancemethod(_openbabel.OBRing_GetType, None, OBRing) OBRing.GetRootAtom = new_instancemethod(_openbabel.OBRing_GetRootAtom, None, OBRing) OBRing.IsMember = new_instancemethod(_openbabel.OBRing_IsMember, None, OBRing) OBRing.IsInRing = new_instancemethod(_openbabel.OBRing_IsInRing, None, OBRing) OBRing.SetParent = new_instancemethod(_openbabel.OBRing_SetParent, None, OBRing) OBRing.GetParent = new_instancemethod(_openbabel.OBRing_GetParent, None, OBRing) OBRing.findCenterAndNormal = new_instancemethod(_openbabel.OBRing_findCenterAndNormal, None, OBRing) OBRing_swigregister = _openbabel.OBRing_swigregister OBRing_swigregister(OBRing) NoId = cvar.NoId def CompareRingSize(arg1, arg2): return _openbabel.CompareRingSize(arg1, arg2) CompareRingSize = _openbabel.CompareRingSize class OBRingSearch(object): thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag') __repr__ = _swig_repr def __init__(self): _openbabel.OBRingSearch_swiginit(self, _openbabel.new_OBRingSearch()) __swig_destroy__ = _openbabel.delete_OBRingSearch OBRingSearch.SortRings = new_instancemethod(_openbabel.OBRingSearch_SortRings, None, OBRingSearch) OBRingSearch.RemoveRedundant = new_instancemethod(_openbabel.OBRingSearch_RemoveRedundant, None, OBRingSearch) OBRingSearch.AddRingFromClosure = new_instancemethod(_openbabel.OBRingSearch_AddRingFromClosure, None, OBRingSearch) OBRingSearch.SaveUniqueRing = new_instancemethod(_openbabel.OBRingSearch_SaveUniqueRing, None, OBRingSearch) OBRingSearch.WriteRings = new_instancemethod(_openbabel.OBRingSearch_WriteRings, None, OBRingSearch) OBRingSearch.BeginRings = new_instancemethod(_openbabel.OBRingSearch_BeginRings, None, OBRingSearch) OBRingSearch.EndRings = new_instancemethod(_openbabel.OBRingSearch_EndRings, None, OBRingSearch) OBRingSearch_swigregister = _openbabel.OBRingSearch_swigregister OBRingSearch_swigregister(OBRingSearch) class OBRTree(object): thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag') __repr__ = _swig_repr def __init__(self, arg2, arg3): _openbabel.OBRTree_swiginit(self, _openbabel.new_OBRTree(arg2, arg3)) __swig_destroy__ = _openbabel.delete_OBRTree OBRTree.GetAtomIdx = new_instancemethod(_openbabel.OBRTree_GetAtomIdx, None, OBRTree) OBRTree.PathToRoot = new_instancemethod(_openbabel.OBRTree_PathToRoot, None, OBRTree) OBRTree_swigregister = _openbabel.OBRTree_swigregister OBRTree_swigregister(OBRTree) class OBSmartsPattern(object): thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag') __repr__ = _swig_repr __swig_destroy__ = _openbabel.delete_OBSmartsPattern def __init__(self, *args): _openbabel.OBSmartsPattern_swiginit(self, _openbabel.new_OBSmartsPattern(*args)) All = _openbabel.OBSmartsPattern_All Single = _openbabel.OBSmartsPattern_Single AllUnique = _openbabel.OBSmartsPattern_AllUnique OBSmartsPattern.Init = new_instancemethod(_openbabel.OBSmartsPattern_Init, None, OBSmartsPattern) OBSmartsPattern.GetSMARTS = new_instancemethod(_openbabel.OBSmartsPattern_GetSMARTS, None, OBSmartsPattern) OBSmartsPattern.Empty = new_instancemethod(_openbabel.OBSmartsPattern_Empty, None, OBSmartsPattern) OBSmartsPattern.IsValid = new_instancemethod(_openbabel.OBSmartsPattern_IsValid, None, OBSmartsPattern) OBSmartsPattern.NumAtoms = new_instancemethod(_openbabel.OBSmartsPattern_NumAtoms, None, OBSmartsPattern) OBSmartsPattern.NumBonds = new_instancemethod(_openbabel.OBSmartsPattern_NumBonds, None, OBSmartsPattern) OBSmartsPattern.GetBond = new_instancemethod(_openbabel.OBSmartsPattern_GetBond, None, OBSmartsPattern) OBSmartsPattern.GetAtomicNum = new_instancemethod(_openbabel.OBSmartsPattern_GetAtomicNum, None, OBSmartsPattern) OBSmartsPattern.GetCharge = new_instancemethod(_openbabel.OBSmartsPattern_GetCharge, None, OBSmartsPattern) OBSmartsPattern.GetVectorBinding = new_instancemethod(_openbabel.OBSmartsPattern_GetVectorBinding, None, OBSmartsPattern) OBSmartsPattern.Match = new_instancemethod(_openbabel.OBSmartsPattern_Match, None, OBSmartsPattern) OBSmartsPattern.HasMatch = new_instancemethod(_openbabel.OBSmartsPattern_HasMatch, None, OBSmartsPattern) OBSmartsPattern.RestrictedMatch = new_instancemethod(_openbabel.OBSmartsPattern_RestrictedMatch, None, OBSmartsPattern) OBSmartsPattern.NumMatches = new_instancemethod(_openbabel.OBSmartsPattern_NumMatches, None, OBSmartsPattern) OBSmartsPattern.GetMapList = new_instancemethod(_openbabel.OBSmartsPattern_GetMapList, None, OBSmartsPattern) OBSmartsPattern.BeginMList = new_instancemethod(_openbabel.OBSmartsPattern_BeginMList, None, OBSmartsPattern) OBSmartsPattern.EndMList = new_instancemethod(_openbabel.OBSmartsPattern_EndMList, None, OBSmartsPattern) OBSmartsPattern.GetUMapList = new_instancemethod(_openbabel.OBSmartsPattern_GetUMapList, None, OBSmartsPattern) OBSmartsPattern.WriteMapList = new_instancemethod(_openbabel.OBSmartsPattern_WriteMapList, None, OBSmartsPattern) OBSmartsPattern_swigregister = _openbabel.OBSmartsPattern_swigregister OBSmartsPattern_swigregister(OBSmartsPattern) class OBSmartsMatcher(object): thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag') __repr__ = _swig_repr def __init__(self): _openbabel.OBSmartsMatcher_swiginit(self, _openbabel.new_OBSmartsMatcher()) __swig_destroy__ = _openbabel.delete_OBSmartsMatcher OBSmartsMatcher.match = new_instancemethod(_openbabel.OBSmartsMatcher_match, None, OBSmartsMatcher) OBSmartsMatcher_swigregister = _openbabel.OBSmartsMatcher_swigregister OBSmartsMatcher_swigregister(OBSmartsMatcher) class OBSSMatch(object): thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag') __repr__ = _swig_repr def __init__(self, arg2, arg3): _openbabel.OBSSMatch_swiginit(self, _openbabel.new_OBSSMatch(arg2, arg3)) __swig_destroy__ = _openbabel.delete_OBSSMatch OBSSMatch.Match = new_instancemethod(_openbabel.OBSSMatch_Match, None, OBSSMatch) OBSSMatch_swigregister = _openbabel.OBSSMatch_swigregister OBSSMatch_swigregister(OBSSMatch) def SmartsLexReplace(arg1, arg2): return _openbabel.SmartsLexReplace(arg1, arg2) SmartsLexReplace = _openbabel.SmartsLexReplace class AliasData(OBGenericData): thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag') __repr__ = _swig_repr def __init__(self): _openbabel.AliasData_swiginit(self, _openbabel.new_AliasData()) RevertToAliasForm = staticmethod(_openbabel.AliasData_RevertToAliasForm) __swig_destroy__ = _openbabel.delete_AliasData AliasData.SetAlias = new_instancemethod(_openbabel.AliasData_SetAlias, None, AliasData) AliasData.GetAlias = new_instancemethod(_openbabel.AliasData_GetAlias, None, AliasData) AliasData.GetColor = new_instancemethod(_openbabel.AliasData_GetColor, None, AliasData) AliasData.SetColor = new_instancemethod(_openbabel.AliasData_SetColor, None, AliasData) AliasData.IsExpanded = new_instancemethod(_openbabel.AliasData_IsExpanded, None, AliasData) AliasData.Expand = new_instancemethod(_openbabel.AliasData_Expand, None, AliasData) AliasData_swigregister = _openbabel.AliasData_swigregister AliasData_swigregister(AliasData) AliasDataType = cvar.AliasDataType def AliasData_RevertToAliasForm(mol): return _openbabel.AliasData_RevertToAliasForm(mol) AliasData_RevertToAliasForm = _openbabel.AliasData_RevertToAliasForm class OBFingerprint(OBPlugin): thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag') def __init__(self, *args, **kwargs): raise AttributeError("No constructor defined - class is abstract") __repr__ = _swig_repr Default = staticmethod(_openbabel.OBFingerprint_Default) FindType = staticmethod(_openbabel.OBFingerprint_FindType) __swig_destroy__ = _openbabel.delete_OBFingerprint FPT_UNIQUEBITS = _openbabel.OBFingerprint_FPT_UNIQUEBITS FPT_NOINFO = _openbabel.OBFingerprint_FPT_NOINFO Tanimoto = staticmethod(_openbabel.OBFingerprint_Tanimoto) Getbitsperint = staticmethod(_openbabel.OBFingerprint_Getbitsperint) FindFingerprint = staticmethod(_openbabel.OBFingerprint_FindFingerprint) OBFingerprint.SetBit = new_instancemethod(_openbabel.OBFingerprint_SetBit, None, OBFingerprint) OBFingerprint.GetBit = new_instancemethod(_openbabel.OBFingerprint_GetBit, None, OBFingerprint) OBFingerprint.Fold = new_instancemethod(_openbabel.OBFingerprint_Fold, None, OBFingerprint) OBFingerprint.GetFingerprint = new_instancemethod(_openbabel.OBFingerprint_GetFingerprint, None, OBFingerprint) OBFingerprint.Flags = new_instancemethod(_openbabel.OBFingerprint_Flags, None, OBFingerprint) OBFingerprint.SetFlags = new_instancemethod(_openbabel.OBFingerprint_SetFlags, None, OBFingerprint) OBFingerprint.DescribeBits = new_instancemethod(_openbabel.OBFingerprint_DescribeBits, None, OBFingerprint) OBFingerprint_swigregister = _openbabel.OBFingerprint_swigregister OBFingerprint_swigregister(OBFingerprint) def OBFingerprint_Default(): return _openbabel.OBFingerprint_Default() OBFingerprint_Default = _openbabel.OBFingerprint_Default def OBFingerprint_FindType(ID): return _openbabel.OBFingerprint_FindType(ID) OBFingerprint_FindType = _openbabel.OBFingerprint_FindType def OBFingerprint_Tanimoto(*args): return _openbabel.OBFingerprint_Tanimoto(*args) OBFingerprint_Tanimoto = _openbabel.OBFingerprint_Tanimoto def OBFingerprint_Getbitsperint(): return _openbabel.OBFingerprint_Getbitsperint() OBFingerprint_Getbitsperint = _openbabel.OBFingerprint_Getbitsperint def OBFingerprint_FindFingerprint(ID): return _openbabel.OBFingerprint_FindFingerprint(ID) OBFingerprint_FindFingerprint = _openbabel.OBFingerprint_FindFingerprint class FptIndexHeader(object): thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag') __repr__ = _swig_repr headerlength = _swig_property(_openbabel.FptIndexHeader_headerlength_get, _openbabel.FptIndexHeader_headerlength_set) nEntries = _swig_property(_openbabel.FptIndexHeader_nEntries_get, _openbabel.FptIndexHeader_nEntries_set) words = _swig_property(_openbabel.FptIndexHeader_words_get, _openbabel.FptIndexHeader_words_set) fpid = _swig_property(_openbabel.FptIndexHeader_fpid_get, _openbabel.FptIndexHeader_fpid_set) seek64 = _swig_property(_openbabel.FptIndexHeader_seek64_get, _openbabel.FptIndexHeader_seek64_set) datafilename = _swig_property(_openbabel.FptIndexHeader_datafilename_get, _openbabel.FptIndexHeader_datafilename_set) def __init__(self): _openbabel.FptIndexHeader_swiginit(self, _openbabel.new_FptIndexHeader()) __swig_destroy__ = _openbabel.delete_FptIndexHeader FptIndexHeader_swigregister = _openbabel.FptIndexHeader_swigregister FptIndexHeader_swigregister(FptIndexHeader) class FastSearch(object): thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag') __repr__ = _swig_repr __swig_destroy__ = _openbabel.delete_FastSearch def __init__(self): _openbabel.FastSearch_swiginit(self, _openbabel.new_FastSearch()) FastSearch.ReadIndexFile = new_instancemethod(_openbabel.FastSearch_ReadIndexFile, None, FastSearch) FastSearch.ReadIndex = new_instancemethod(_openbabel.FastSearch_ReadIndex, None, FastSearch) FastSearch.Find = new_instancemethod(_openbabel.FastSearch_Find, None, FastSearch) FastSearch.FindMatch = new_instancemethod(_openbabel.FastSearch_FindMatch, None, FastSearch) FastSearch.FindSimilar = new_instancemethod(_openbabel.FastSearch_FindSimilar, None, FastSearch) FastSearch.GetFingerprint = new_instancemethod(_openbabel.FastSearch_GetFingerprint, None, FastSearch) FastSearch.GetIndexHeader = new_instancemethod(_openbabel.FastSearch_GetIndexHeader, None, FastSearch) FastSearch_swigregister = _openbabel.FastSearch_swigregister FastSearch_swigregister(FastSearch) class FastSearchIndexer(object): thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag') __repr__ = _swig_repr def __init__(self, *args): _openbabel.FastSearchIndexer_swiginit(self, _openbabel.new_FastSearchIndexer(*args)) __swig_destroy__ = _openbabel.delete_FastSearchIndexer FastSearchIndexer.Add = new_instancemethod(_openbabel.FastSearchIndexer_Add, None, FastSearchIndexer) FastSearchIndexer_swigregister = _openbabel.FastSearchIndexer_swigregister FastSearchIndexer_swigregister(FastSearchIndexer) class OBDescriptor(OBPlugin): thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag') __repr__ = _swig_repr Default = staticmethod(_openbabel.OBDescriptor_Default) def __init__(self, ID, IsDefault=False): _openbabel.OBDescriptor_swiginit(self, _openbabel.new_OBDescriptor(ID, IsDefault)) FindType = staticmethod(_openbabel.OBDescriptor_FindType) FilterCompare = staticmethod(_openbabel.OBDescriptor_FilterCompare) AddProperties = staticmethod(_openbabel.OBDescriptor_AddProperties) DeleteProperties = staticmethod(_openbabel.OBDescriptor_DeleteProperties) GetValues = staticmethod(_openbabel.OBDescriptor_GetValues) GetIdentifier = staticmethod(_openbabel.OBDescriptor_GetIdentifier) __swig_destroy__ = _openbabel.delete_OBDescriptor OBDescriptor.Predict = new_instancemethod(_openbabel.OBDescriptor_Predict, None, OBDescriptor) OBDescriptor.PredictAndSave = new_instancemethod(_openbabel.OBDescriptor_PredictAndSave, None, OBDescriptor) OBDescriptor.GetStringValue = new_instancemethod(_openbabel.OBDescriptor_GetStringValue, None, OBDescriptor) OBDescriptor.Compare = new_instancemethod(_openbabel.OBDescriptor_Compare, None, OBDescriptor) OBDescriptor.Display = new_instancemethod(_openbabel.OBDescriptor_Display, None, OBDescriptor) OBDescriptor.Order = new_instancemethod(_openbabel.OBDescriptor_Order, None, OBDescriptor) OBDescriptor_swigregister = _openbabel.OBDescriptor_swigregister OBDescriptor_swigregister(OBDescriptor) def OBDescriptor_Default(): return _openbabel.OBDescriptor_Default() OBDescriptor_Default = _openbabel.OBDescriptor_Default def OBDescriptor_FindType(ID): return _openbabel.OBDescriptor_FindType(ID) OBDescriptor_FindType = _openbabel.OBDescriptor_FindType def OBDescriptor_FilterCompare(pOb, ss, noEval): return _openbabel.OBDescriptor_FilterCompare(pOb, ss, noEval) OBDescriptor_FilterCompare = _openbabel.OBDescriptor_FilterCompare def OBDescriptor_AddProperties(pOb, DescrList): return _openbabel.OBDescriptor_AddProperties(pOb, DescrList) OBDescriptor_AddProperties = _openbabel.OBDescriptor_AddProperties def OBDescriptor_DeleteProperties(pOb, DescrList): return _openbabel.OBDescriptor_DeleteProperties(pOb, DescrList) OBDescriptor_DeleteProperties = _openbabel.OBDescriptor_DeleteProperties def OBDescriptor_GetValues(pOb, DescrList): return _openbabel.OBDescriptor_GetValues(pOb, DescrList) OBDescriptor_GetValues = _openbabel.OBDescriptor_GetValues def OBDescriptor_GetIdentifier(optionText): return _openbabel.OBDescriptor_GetIdentifier(optionText) OBDescriptor_GetIdentifier = _openbabel.OBDescriptor_GetIdentifier OBFF_LOGLVL_NONE = _openbabel.OBFF_LOGLVL_NONE OBFF_LOGLVL_LOW = _openbabel.OBFF_LOGLVL_LOW OBFF_LOGLVL_MEDIUM = _openbabel.OBFF_LOGLVL_MEDIUM OBFF_LOGLVL_HIGH = _openbabel.OBFF_LOGLVL_HIGH OBFF_ENERGY = _openbabel.OBFF_ENERGY OBFF_EBOND = _openbabel.OBFF_EBOND OBFF_EANGLE = _openbabel.OBFF_EANGLE OBFF_ESTRBND = _openbabel.OBFF_ESTRBND OBFF_ETORSION = _openbabel.OBFF_ETORSION OBFF_EOOP = _openbabel.OBFF_EOOP OBFF_EVDW = _openbabel.OBFF_EVDW OBFF_EELECTROSTATIC = _openbabel.OBFF_EELECTROSTATIC OBFF_CONST_IGNORE = _openbabel.OBFF_CONST_IGNORE OBFF_CONST_ATOM = _openbabel.OBFF_CONST_ATOM OBFF_CONST_ATOM_X = _openbabel.OBFF_CONST_ATOM_X OBFF_CONST_ATOM_Y = _openbabel.OBFF_CONST_ATOM_Y OBFF_CONST_ATOM_Z = _openbabel.OBFF_CONST_ATOM_Z OBFF_CONST_DISTANCE = _openbabel.OBFF_CONST_DISTANCE OBFF_CONST_ANGLE = _openbabel.OBFF_CONST_ANGLE OBFF_CONST_TORSION = _openbabel.OBFF_CONST_TORSION OBFF_CONST_CHIRAL = _openbabel.OBFF_CONST_CHIRAL OBFF_NUMERICAL_GRADIENT = _openbabel.OBFF_NUMERICAL_GRADIENT OBFF_ANALYTICAL_GRADIENT = _openbabel.OBFF_ANALYTICAL_GRADIENT class LineSearchType(object): thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag') __repr__ = _swig_repr Simple = _openbabel.LineSearchType_Simple Newton2Num = _openbabel.LineSearchType_Newton2Num def __init__(self): _openbabel.LineSearchType_swiginit(self, _openbabel.new_LineSearchType()) __swig_destroy__ = _openbabel.delete_LineSearchType LineSearchType_swigregister = _openbabel.LineSearchType_swigregister LineSearchType_swigregister(LineSearchType) KCAL_TO_KJ = cvar.KCAL_TO_KJ GAS_CONSTANT = cvar.GAS_CONSTANT class OBFFParameter(object): thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag') __repr__ = _swig_repr a = _swig_property(_openbabel.OBFFParameter_a_get, _openbabel.OBFFParameter_a_set) b = _swig_property(_openbabel.OBFFParameter_b_get, _openbabel.OBFFParameter_b_set) c = _swig_property(_openbabel.OBFFParameter_c_get, _openbabel.OBFFParameter_c_set) d = _swig_property(_openbabel.OBFFParameter_d_get, _openbabel.OBFFParameter_d_set) _a = _swig_property(_openbabel.OBFFParameter__a_get, _openbabel.OBFFParameter__a_set) _b = _swig_property(_openbabel.OBFFParameter__b_get, _openbabel.OBFFParameter__b_set) _c = _swig_property(_openbabel.OBFFParameter__c_get, _openbabel.OBFFParameter__c_set) _d = _swig_property(_openbabel.OBFFParameter__d_get, _openbabel.OBFFParameter__d_set) _ipar = _swig_property(_openbabel.OBFFParameter__ipar_get, _openbabel.OBFFParameter__ipar_set) _dpar = _swig_property(_openbabel.OBFFParameter__dpar_get, _openbabel.OBFFParameter__dpar_set) def __init__(self): _openbabel.OBFFParameter_swiginit(self, _openbabel.new_OBFFParameter()) __swig_destroy__ = _openbabel.delete_OBFFParameter OBFFParameter.clear = new_instancemethod(_openbabel.OBFFParameter_clear, None, OBFFParameter) OBFFParameter_swigregister = _openbabel.OBFFParameter_swigregister OBFFParameter_swigregister(OBFFParameter) class OBFFCalculation2(object): thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag') __repr__ = _swig_repr energy = _swig_property(_openbabel.OBFFCalculation2_energy_get, _openbabel.OBFFCalculation2_energy_set) a = _swig_property(_openbabel.OBFFCalculation2_a_get, _openbabel.OBFFCalculation2_a_set) b = _swig_property(_openbabel.OBFFCalculation2_b_get, _openbabel.OBFFCalculation2_b_set) idx_a = _swig_property(_openbabel.OBFFCalculation2_idx_a_get, _openbabel.OBFFCalculation2_idx_a_set) idx_b = _swig_property(_openbabel.OBFFCalculation2_idx_b_get, _openbabel.OBFFCalculation2_idx_b_set) pos_a = _swig_property(_openbabel.OBFFCalculation2_pos_a_get, _openbabel.OBFFCalculation2_pos_a_set) pos_b = _swig_property(_openbabel.OBFFCalculation2_pos_b_get, _openbabel.OBFFCalculation2_pos_b_set) force_a = _swig_property(_openbabel.OBFFCalculation2_force_a_get, _openbabel.OBFFCalculation2_force_a_set) force_b = _swig_property(_openbabel.OBFFCalculation2_force_b_get, _openbabel.OBFFCalculation2_force_b_set) __swig_destroy__ = _openbabel.delete_OBFFCalculation2 def __init__(self): _openbabel.OBFFCalculation2_swiginit(self, _openbabel.new_OBFFCalculation2()) OBFFCalculation2.SetupPointers = new_instancemethod(_openbabel.OBFFCalculation2_SetupPointers, None, OBFFCalculation2) OBFFCalculation2_swigregister = _openbabel.OBFFCalculation2_swigregister OBFFCalculation2_swigregister(OBFFCalculation2) class OBFFCalculation3(OBFFCalculation2): thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag') __repr__ = _swig_repr c = _swig_property(_openbabel.OBFFCalculation3_c_get, _openbabel.OBFFCalculation3_c_set) idx_c = _swig_property(_openbabel.OBFFCalculation3_idx_c_get, _openbabel.OBFFCalculation3_idx_c_set) pos_c = _swig_property(_openbabel.OBFFCalculation3_pos_c_get, _openbabel.OBFFCalculation3_pos_c_set) force_c = _swig_property(_openbabel.OBFFCalculation3_force_c_get, _openbabel.OBFFCalculation3_force_c_set) __swig_destroy__ = _openbabel.delete_OBFFCalculation3 def __init__(self): _openbabel.OBFFCalculation3_swiginit(self, _openbabel.new_OBFFCalculation3()) OBFFCalculation3_swigregister = _openbabel.OBFFCalculation3_swigregister OBFFCalculation3_swigregister(OBFFCalculation3) class OBFFCalculation4(OBFFCalculation3): thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag') __repr__ = _swig_repr d = _swig_property(_openbabel.OBFFCalculation4_d_get, _openbabel.OBFFCalculation4_d_set) idx_d = _swig_property(_openbabel.OBFFCalculation4_idx_d_get, _openbabel.OBFFCalculation4_idx_d_set) pos_d = _swig_property(_openbabel.OBFFCalculation4_pos_d_get, _openbabel.OBFFCalculation4_pos_d_set) force_d = _swig_property(_openbabel.OBFFCalculation4_force_d_get, _openbabel.OBFFCalculation4_force_d_set) __swig_destroy__ = _openbabel.delete_OBFFCalculation4 def __init__(self): _openbabel.OBFFCalculation4_swiginit(self, _openbabel.new_OBFFCalculation4()) OBFFCalculation4_swigregister = _openbabel.OBFFCalculation4_swigregister OBFFCalculation4_swigregister(OBFFCalculation4) class OBFFConstraint(object): thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag') __repr__ = _swig_repr factor = _swig_property(_openbabel.OBFFConstraint_factor_get, _openbabel.OBFFConstraint_factor_set) constraint_value = _swig_property(_openbabel.OBFFConstraint_constraint_value_get, _openbabel.OBFFConstraint_constraint_value_set) rab0 = _swig_property(_openbabel.OBFFConstraint_rab0_get, _openbabel.OBFFConstraint_rab0_set) rbc0 = _swig_property(_openbabel.OBFFConstraint_rbc0_get, _openbabel.OBFFConstraint_rbc0_set) type = _swig_property(_openbabel.OBFFConstraint_type_get, _openbabel.OBFFConstraint_type_set) ia = _swig_property(_openbabel.OBFFConstraint_ia_get, _openbabel.OBFFConstraint_ia_set) ib = _swig_property(_openbabel.OBFFConstraint_ib_get, _openbabel.OBFFConstraint_ib_set) ic = _swig_property(_openbabel.OBFFConstraint_ic_get, _openbabel.OBFFConstraint_ic_set) id = _swig_property(_openbabel.OBFFConstraint_id_get, _openbabel.OBFFConstraint_id_set) a = _swig_property(_openbabel.OBFFConstraint_a_get, _openbabel.OBFFConstraint_a_set) b = _swig_property(_openbabel.OBFFConstraint_b_get, _openbabel.OBFFConstraint_b_set) c = _swig_property(_openbabel.OBFFConstraint_c_get, _openbabel.OBFFConstraint_c_set) d = _swig_property(_openbabel.OBFFConstraint_d_get, _openbabel.OBFFConstraint_d_set) grada = _swig_property(_openbabel.OBFFConstraint_grada_get, _openbabel.OBFFConstraint_grada_set) gradb = _swig_property(_openbabel.OBFFConstraint_gradb_get, _openbabel.OBFFConstraint_gradb_set) gradc = _swig_property(_openbabel.OBFFConstraint_gradc_get, _openbabel.OBFFConstraint_gradc_set) gradd = _swig_property(_openbabel.OBFFConstraint_gradd_get, _openbabel.OBFFConstraint_gradd_set) def __init__(self): _openbabel.OBFFConstraint_swiginit(self, _openbabel.new_OBFFConstraint()) __swig_destroy__ = _openbabel.delete_OBFFConstraint OBFFConstraint.GetGradient = new_instancemethod(_openbabel.OBFFConstraint_GetGradient, None, OBFFConstraint) OBFFConstraint_swigregister = _openbabel.OBFFConstraint_swigregister OBFFConstraint_swigregister(OBFFConstraint) class OBFFConstraints(object): thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag') __repr__ = _swig_repr def __init__(self): _openbabel.OBFFConstraints_swiginit(self, _openbabel.new_OBFFConstraints()) __swig_destroy__ = _openbabel.delete_OBFFConstraints OBFFConstraints.Clear = new_instancemethod(_openbabel.OBFFConstraints_Clear, None, OBFFConstraints) OBFFConstraints.GetConstraintEnergy = new_instancemethod(_openbabel.OBFFConstraints_GetConstraintEnergy, None, OBFFConstraints) OBFFConstraints.GetGradient = new_instancemethod(_openbabel.OBFFConstraints_GetGradient, None, OBFFConstraints) OBFFConstraints.Setup = new_instancemethod(_openbabel.OBFFConstraints_Setup, None, OBFFConstraints) OBFFConstraints.SetFactor = new_instancemethod(_openbabel.OBFFConstraints_SetFactor, None, OBFFConstraints) OBFFConstraints.AddIgnore = new_instancemethod(_openbabel.OBFFConstraints_AddIgnore, None, OBFFConstraints) OBFFConstraints.AddAtomConstraint = new_instancemethod(_openbabel.OBFFConstraints_AddAtomConstraint, None, OBFFConstraints) OBFFConstraints.AddAtomXConstraint = new_instancemethod(_openbabel.OBFFConstraints_AddAtomXConstraint, None, OBFFConstraints) OBFFConstraints.AddAtomYConstraint = new_instancemethod(_openbabel.OBFFConstraints_AddAtomYConstraint, None, OBFFConstraints) OBFFConstraints.AddAtomZConstraint = new_instancemethod(_openbabel.OBFFConstraints_AddAtomZConstraint, None, OBFFConstraints) OBFFConstraints.AddDistanceConstraint = new_instancemethod(_openbabel.OBFFConstraints_AddDistanceConstraint, None, OBFFConstraints) OBFFConstraints.AddAngleConstraint = new_instancemethod(_openbabel.OBFFConstraints_AddAngleConstraint, None, OBFFConstraints) OBFFConstraints.AddTorsionConstraint = new_instancemethod(_openbabel.OBFFConstraints_AddTorsionConstraint, None, OBFFConstraints) OBFFConstraints.DeleteConstraint = new_instancemethod(_openbabel.OBFFConstraints_DeleteConstraint, None, OBFFConstraints) OBFFConstraints.GetFactor = new_instancemethod(_openbabel.OBFFConstraints_GetFactor, None, OBFFConstraints) OBFFConstraints.Size = new_instancemethod(_openbabel.OBFFConstraints_Size, None, OBFFConstraints) OBFFConstraints.GetConstraintType = new_instancemethod(_openbabel.OBFFConstraints_GetConstraintType, None, OBFFConstraints) OBFFConstraints.GetConstraintValue = new_instancemethod(_openbabel.OBFFConstraints_GetConstraintValue, None, OBFFConstraints) OBFFConstraints.GetConstraintAtomA = new_instancemethod(_openbabel.OBFFConstraints_GetConstraintAtomA, None, OBFFConstraints) OBFFConstraints.GetConstraintAtomB = new_instancemethod(_openbabel.OBFFConstraints_GetConstraintAtomB, None, OBFFConstraints) OBFFConstraints.GetConstraintAtomC = new_instancemethod(_openbabel.OBFFConstraints_GetConstraintAtomC, None, OBFFConstraints) OBFFConstraints.GetConstraintAtomD = new_instancemethod(_openbabel.OBFFConstraints_GetConstraintAtomD, None, OBFFConstraints) OBFFConstraints.IsIgnored = new_instancemethod(_openbabel.OBFFConstraints_IsIgnored, None, OBFFConstraints) OBFFConstraints.IsFixed = new_instancemethod(_openbabel.OBFFConstraints_IsFixed, None, OBFFConstraints) OBFFConstraints.IsXFixed = new_instancemethod(_openbabel.OBFFConstraints_IsXFixed, None, OBFFConstraints) OBFFConstraints.IsYFixed = new_instancemethod(_openbabel.OBFFConstraints_IsYFixed, None, OBFFConstraints) OBFFConstraints.IsZFixed = new_instancemethod(_openbabel.OBFFConstraints_IsZFixed, None, OBFFConstraints) OBFFConstraints.GetIgnoredBitVec = new_instancemethod(_openbabel.OBFFConstraints_GetIgnoredBitVec, None, OBFFConstraints) OBFFConstraints.GetFixedBitVec = new_instancemethod(_openbabel.OBFFConstraints_GetFixedBitVec, None, OBFFConstraints) OBFFConstraints_swigregister = _openbabel.OBFFConstraints_swigregister OBFFConstraints_swigregister(OBFFConstraints) class OBForceField(OBPlugin): thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag') def __init__(self, *args, **kwargs): raise AttributeError("No constructor defined - class is abstract") __repr__ = _swig_repr Default = staticmethod(_openbabel.OBForceField_Default) FindType = staticmethod(_openbabel.OBForceField_FindType) __swig_destroy__ = _openbabel.delete_OBForceField FindForceField = staticmethod(_openbabel.OBForceField_FindForceField) IgnoreCalculation = staticmethod(_openbabel.OBForceField_IgnoreCalculation) VectorBondDerivative = staticmethod(_openbabel.OBForceField_VectorBondDerivative) VectorDistanceDerivative = staticmethod(_openbabel.OBForceField_VectorDistanceDerivative) VectorLengthDerivative = staticmethod(_openbabel.OBForceField_VectorLengthDerivative) VectorAngleDerivative = staticmethod(_openbabel.OBForceField_VectorAngleDerivative) VectorOOPDerivative = staticmethod(_openbabel.OBForceField_VectorOOPDerivative) VectorTorsionDerivative = staticmethod(_openbabel.OBForceField_VectorTorsionDerivative) VectorSubtract = staticmethod(_openbabel.OBForceField_VectorSubtract) VectorAdd = staticmethod(_openbabel.OBForceField_VectorAdd) VectorDivide = staticmethod(_openbabel.OBForceField_VectorDivide) VectorMultiply = staticmethod(_openbabel.OBForceField_VectorMultiply) VectorSelfMultiply = staticmethod(_openbabel.OBForceField_VectorSelfMultiply) VectorNormalize = staticmethod(_openbabel.OBForceField_VectorNormalize) VectorCopy = staticmethod(_openbabel.OBForceField_VectorCopy) VectorLength = staticmethod(_openbabel.OBForceField_VectorLength) VectorDistance = staticmethod(_openbabel.OBForceField_VectorDistance) VectorAngle = staticmethod(_openbabel.OBForceField_VectorAngle) VectorTorsion = staticmethod(_openbabel.OBForceField_VectorTorsion) VectorOOP = staticmethod(_openbabel.OBForceField_VectorOOP) VectorClear = staticmethod(_openbabel.OBForceField_VectorClear) VectorDot = staticmethod(_openbabel.OBForceField_VectorDot) VectorCross = staticmethod(_openbabel.OBForceField_VectorCross) PrintVector = staticmethod(_openbabel.OBForceField_PrintVector) OBForceField.MakeNewInstance = new_instancemethod(_openbabel.OBForceField_MakeNewInstance, None, OBForceField) OBForceField.SetParameterFile = new_instancemethod(_openbabel.OBForceField_SetParameterFile, None, OBForceField) OBForceField.GetUnit = new_instancemethod(_openbabel.OBForceField_GetUnit, None, OBForceField) OBForceField.HasAnalyticalGradients = new_instancemethod(_openbabel.OBForceField_HasAnalyticalGradients, None, OBForceField) OBForceField.Setup = new_instancemethod(_openbabel.OBForceField_Setup, None, OBForceField) OBForceField.ParseParamFile = new_instancemethod(_openbabel.OBForceField_ParseParamFile, None, OBForceField) OBForceField.SetTypes = new_instancemethod(_openbabel.OBForceField_SetTypes, None, OBForceField) OBForceField.SetFormalCharges = new_instancemethod(_openbabel.OBForceField_SetFormalCharges, None, OBForceField) OBForceField.SetPartialCharges = new_instancemethod(_openbabel.OBForceField_SetPartialCharges, None, OBForceField) OBForceField.SetupCalculations = new_instancemethod(_openbabel.OBForceField_SetupCalculations, None, OBForceField) OBForceField.SetupPointers = new_instancemethod(_openbabel.OBForceField_SetupPointers, None, OBForceField) OBForceField.IsSetupNeeded = new_instancemethod(_openbabel.OBForceField_IsSetupNeeded, None, OBForceField) OBForceField.GetAtomTypes = new_instancemethod(_openbabel.OBForceField_GetAtomTypes, None, OBForceField) OBForceField.GetPartialCharges = new_instancemethod(_openbabel.OBForceField_GetPartialCharges, None, OBForceField) OBForceField.GetCoordinates = new_instancemethod(_openbabel.OBForceField_GetCoordinates, None, OBForceField) OBForceField.UpdateCoordinates = new_instancemethod(_openbabel.OBForceField_UpdateCoordinates, None, OBForceField) OBForceField.GetConformers = new_instancemethod(_openbabel.OBForceField_GetConformers, None, OBForceField) OBForceField.UpdateConformers = new_instancemethod(_openbabel.OBForceField_UpdateConformers, None, OBForceField) OBForceField.SetCoordinates = new_instancemethod(_openbabel.OBForceField_SetCoordinates, None, OBForceField) OBForceField.SetConformers = new_instancemethod(_openbabel.OBForceField_SetConformers, None, OBForceField) OBForceField.GetGrid = new_instancemethod(_openbabel.OBForceField_GetGrid, None, OBForceField) OBForceField.AddIntraGroup = new_instancemethod(_openbabel.OBForceField_AddIntraGroup, None, OBForceField) OBForceField.AddInterGroup = new_instancemethod(_openbabel.OBForceField_AddInterGroup, None, OBForceField) OBForceField.AddInterGroups = new_instancemethod(_openbabel.OBForceField_AddInterGroups, None, OBForceField) OBForceField.ClearGroups = new_instancemethod(_openbabel.OBForceField_ClearGroups, None, OBForceField) OBForceField.HasGroups = new_instancemethod(_openbabel.OBForceField_HasGroups, None, OBForceField) OBForceField.EnableCutOff = new_instancemethod(_openbabel.OBForceField_EnableCutOff, None, OBForceField) OBForceField.IsCutOffEnabled = new_instancemethod(_openbabel.OBForceField_IsCutOffEnabled, None, OBForceField) OBForceField.SetVDWCutOff = new_instancemethod(_openbabel.OBForceField_SetVDWCutOff, None, OBForceField) OBForceField.GetVDWCutOff = new_instancemethod(_openbabel.OBForceField_GetVDWCutOff, None, OBForceField) OBForceField.SetElectrostaticCutOff = new_instancemethod(_openbabel.OBForceField_SetElectrostaticCutOff, None, OBForceField) OBForceField.GetElectrostaticCutOff = new_instancemethod(_openbabel.OBForceField_GetElectrostaticCutOff, None, OBForceField) OBForceField.SetDielectricConstant = new_instancemethod(_openbabel.OBForceField_SetDielectricConstant, None, OBForceField) OBForceField.GetDielectricConstant = new_instancemethod(_openbabel.OBForceField_GetDielectricConstant, None, OBForceField) OBForceField.SetUpdateFrequency = new_instancemethod(_openbabel.OBForceField_SetUpdateFrequency, None, OBForceField) OBForceField.GetUpdateFrequency = new_instancemethod(_openbabel.OBForceField_GetUpdateFrequency, None, OBForceField) OBForceField.UpdatePairsSimple = new_instancemethod(_openbabel.OBForceField_UpdatePairsSimple, None, OBForceField) OBForceField.GetNumPairs = new_instancemethod(_openbabel.OBForceField_GetNumPairs, None, OBForceField) OBForceField.GetNumElectrostaticPairs = new_instancemethod(_openbabel.OBForceField_GetNumElectrostaticPairs, None, OBForceField) OBForceField.GetNumVDWPairs = new_instancemethod(_openbabel.OBForceField_GetNumVDWPairs, None, OBForceField) OBForceField.EnableAllPairs = new_instancemethod(_openbabel.OBForceField_EnableAllPairs, None, OBForceField) OBForceField.GetGradient = new_instancemethod(_openbabel.OBForceField_GetGradient, None, OBForceField) OBForceField.GetGradientPtr = new_instancemethod(_openbabel.OBForceField_GetGradientPtr, None, OBForceField) OBForceField.Energy = new_instancemethod(_openbabel.OBForceField_Energy, None, OBForceField) OBForceField.E_Bond = new_instancemethod(_openbabel.OBForceField_E_Bond, None, OBForceField) OBForceField.E_Angle = new_instancemethod(_openbabel.OBForceField_E_Angle, None, OBForceField) OBForceField.E_StrBnd = new_instancemethod(_openbabel.OBForceField_E_StrBnd, None, OBForceField) OBForceField.E_Torsion = new_instancemethod(_openbabel.OBForceField_E_Torsion, None, OBForceField) OBForceField.E_OOP = new_instancemethod(_openbabel.OBForceField_E_OOP, None, OBForceField) OBForceField.E_VDW = new_instancemethod(_openbabel.OBForceField_E_VDW, None, OBForceField) OBForceField.E_Electrostatic = new_instancemethod(_openbabel.OBForceField_E_Electrostatic, None, OBForceField) OBForceField.PrintTypes = new_instancemethod(_openbabel.OBForceField_PrintTypes, None, OBForceField) OBForceField.PrintFormalCharges = new_instancemethod(_openbabel.OBForceField_PrintFormalCharges, None, OBForceField) OBForceField.PrintPartialCharges = new_instancemethod(_openbabel.OBForceField_PrintPartialCharges, None, OBForceField) OBForceField.PrintVelocities = new_instancemethod(_openbabel.OBForceField_PrintVelocities, None, OBForceField) OBForceField.SetLogFile = new_instancemethod(_openbabel.OBForceField_SetLogFile, None, OBForceField) OBForceField.SetLogLevel = new_instancemethod(_openbabel.OBForceField_SetLogLevel, None, OBForceField) OBForceField.GetLogLevel = new_instancemethod(_openbabel.OBForceField_GetLogLevel, None, OBForceField) OBForceField.OBFFLog = new_instancemethod(_openbabel.OBForceField_OBFFLog, None, OBForceField) OBForceField.DistanceGeometry = new_instancemethod(_openbabel.OBForceField_DistanceGeometry, None, OBForceField) OBForceField.SystematicRotorSearch = new_instancemethod(_openbabel.OBForceField_SystematicRotorSearch, None, OBForceField) OBForceField.SystematicRotorSearchInitialize = new_instancemethod(_openbabel.OBForceField_SystematicRotorSearchInitialize, None, OBForceField) OBForceField.SystematicRotorSearchNextConformer = new_instancemethod(_openbabel.OBForceField_SystematicRotorSearchNextConformer, None, OBForceField) OBForceField.RandomRotorSearch = new_instancemethod(_openbabel.OBForceField_RandomRotorSearch, None, OBForceField) OBForceField.RandomRotorSearchInitialize = new_instancemethod(_openbabel.OBForceField_RandomRotorSearchInitialize, None, OBForceField) OBForceField.RandomRotorSearchNextConformer = new_instancemethod(_openbabel.OBForceField_RandomRotorSearchNextConformer, None, OBForceField) OBForceField.WeightedRotorSearch = new_instancemethod(_openbabel.OBForceField_WeightedRotorSearch, None, OBForceField) OBForceField.FastRotorSearch = new_instancemethod(_openbabel.OBForceField_FastRotorSearch, None, OBForceField) OBForceField.DiverseConfGen = new_instancemethod(_openbabel.OBForceField_DiverseConfGen, None, OBForceField) OBForceField.SetLineSearchType = new_instancemethod(_openbabel.OBForceField_SetLineSearchType, None, OBForceField) OBForceField.GetLineSearchType = new_instancemethod(_openbabel.OBForceField_GetLineSearchType, None, OBForceField) OBForceField.LineSearch = new_instancemethod(_openbabel.OBForceField_LineSearch, None, OBForceField) OBForceField.Newton2NumLineSearch = new_instancemethod(_openbabel.OBForceField_Newton2NumLineSearch, None, OBForceField) OBForceField.LineSearchTakeStep = new_instancemethod(_openbabel.OBForceField_LineSearchTakeStep, None, OBForceField) OBForceField.SteepestDescent = new_instancemethod(_openbabel.OBForceField_SteepestDescent, None, OBForceField) OBForceField.SteepestDescentInitialize = new_instancemethod(_openbabel.OBForceField_SteepestDescentInitialize, None, OBForceField) OBForceField.SteepestDescentTakeNSteps = new_instancemethod(_openbabel.OBForceField_SteepestDescentTakeNSteps, None, OBForceField) OBForceField.ConjugateGradients = new_instancemethod(_openbabel.OBForceField_ConjugateGradients, None, OBForceField) OBForceField.ConjugateGradientsInitialize = new_instancemethod(_openbabel.OBForceField_ConjugateGradientsInitialize, None, OBForceField) OBForceField.ConjugateGradientsTakeNSteps = new_instancemethod(_openbabel.OBForceField_ConjugateGradientsTakeNSteps, None, OBForceField) OBForceField.GenerateVelocities = new_instancemethod(_openbabel.OBForceField_GenerateVelocities, None, OBForceField) OBForceField.CorrectVelocities = new_instancemethod(_openbabel.OBForceField_CorrectVelocities, None, OBForceField) OBForceField.MolecularDynamicsTakeNSteps = new_instancemethod(_openbabel.OBForceField_MolecularDynamicsTakeNSteps, None, OBForceField) OBForceField.GetConstraints = new_instancemethod(_openbabel.OBForceField_GetConstraints, None, OBForceField) OBForceField.SetConstraints = new_instancemethod(_openbabel.OBForceField_SetConstraints, None, OBForceField) OBForceField.SetFixAtom = new_instancemethod(_openbabel.OBForceField_SetFixAtom, None, OBForceField) OBForceField.UnsetFixAtom = new_instancemethod(_openbabel.OBForceField_UnsetFixAtom, None, OBForceField) OBForceField.SetIgnoreAtom = new_instancemethod(_openbabel.OBForceField_SetIgnoreAtom, None, OBForceField) OBForceField.UnsetIgnoreAtom = new_instancemethod(_openbabel.OBForceField_UnsetIgnoreAtom, None, OBForceField) OBForceField.DetectExplosion = new_instancemethod(_openbabel.OBForceField_DetectExplosion, None, OBForceField) OBForceField.ValidateLineSearch = new_instancemethod(_openbabel.OBForceField_ValidateLineSearch, None, OBForceField) OBForceField.ValidateSteepestDescent = new_instancemethod(_openbabel.OBForceField_ValidateSteepestDescent, None, OBForceField) OBForceField.ValidateConjugateGradients = new_instancemethod(_openbabel.OBForceField_ValidateConjugateGradients, None, OBForceField) OBForceField.Validate = new_instancemethod(_openbabel.OBForceField_Validate, None, OBForceField) OBForceField.ValidateGradients = new_instancemethod(_openbabel.OBForceField_ValidateGradients, None, OBForceField) OBForceField.ValidateGradientError = new_instancemethod(_openbabel.OBForceField_ValidateGradientError, None, OBForceField) OBForceField.SetLogToStdOut = new_instancemethod(_openbabel.OBForceField_SetLogToStdOut, None, OBForceField) OBForceField.SetLogToStdErr = new_instancemethod(_openbabel.OBForceField_SetLogToStdErr, None, OBForceField) OBForceField_swigregister = _openbabel.OBForceField_swigregister OBForceField_swigregister(OBForceField) def OBForceField_Default(): return _openbabel.OBForceField_Default() OBForceField_Default = _openbabel.OBForceField_Default def OBForceField_FindType(ID): return _openbabel.OBForceField_FindType(ID) OBForceField_FindType = _openbabel.OBForceField_FindType def OBForceField_FindForceField(*args): return _openbabel.OBForceField_FindForceField(*args) OBForceField_FindForceField = _openbabel.OBForceField_FindForceField def OBForceField_IgnoreCalculation(*args): return _openbabel.OBForceField_IgnoreCalculation(*args) OBForceField_IgnoreCalculation = _openbabel.OBForceField_IgnoreCalculation def OBForceField_VectorBondDerivative(pos_a, pos_b, force_a, force_b): return _openbabel.OBForceField_VectorBondDerivative(pos_a, pos_b, force_a, force_b) OBForceField_VectorBondDerivative = _openbabel.OBForceField_VectorBondDerivative def OBForceField_VectorDistanceDerivative(pos_i, pos_j, force_i, force_j): return _openbabel.OBForceField_VectorDistanceDerivative(pos_i, pos_j, force_i, force_j) OBForceField_VectorDistanceDerivative = _openbabel.OBForceField_VectorDistanceDerivative def OBForceField_VectorLengthDerivative(a, b): return _openbabel.OBForceField_VectorLengthDerivative(a, b) OBForceField_VectorLengthDerivative = _openbabel.OBForceField_VectorLengthDerivative def OBForceField_VectorAngleDerivative(*args): return _openbabel.OBForceField_VectorAngleDerivative(*args) OBForceField_VectorAngleDerivative = _openbabel.OBForceField_VectorAngleDerivative def OBForceField_VectorOOPDerivative(*args): return _openbabel.OBForceField_VectorOOPDerivative(*args) OBForceField_VectorOOPDerivative = _openbabel.OBForceField_VectorOOPDerivative def OBForceField_VectorTorsionDerivative(*args): return _openbabel.OBForceField_VectorTorsionDerivative(*args) OBForceField_VectorTorsionDerivative = _openbabel.OBForceField_VectorTorsionDerivative def OBForceField_VectorSubtract(i, j, result): return _openbabel.OBForceField_VectorSubtract(i, j, result) OBForceField_VectorSubtract = _openbabel.OBForceField_VectorSubtract def OBForceField_VectorAdd(i, j, result): return _openbabel.OBForceField_VectorAdd(i, j, result) OBForceField_VectorAdd = _openbabel.OBForceField_VectorAdd def OBForceField_VectorDivide(i, n, result): return _openbabel.OBForceField_VectorDivide(i, n, result) OBForceField_VectorDivide = _openbabel.OBForceField_VectorDivide def OBForceField_VectorMultiply(i, n, result): return _openbabel.OBForceField_VectorMultiply(i, n, result) OBForceField_VectorMultiply = _openbabel.OBForceField_VectorMultiply def OBForceField_VectorSelfMultiply(i, n): return _openbabel.OBForceField_VectorSelfMultiply(i, n) OBForceField_VectorSelfMultiply = _openbabel.OBForceField_VectorSelfMultiply def OBForceField_VectorNormalize(i): return _openbabel.OBForceField_VectorNormalize(i) OBForceField_VectorNormalize = _openbabel.OBForceField_VectorNormalize def OBForceField_VectorCopy(arg2, to): return _openbabel.OBForceField_VectorCopy(arg2, to) OBForceField_VectorCopy = _openbabel.OBForceField_VectorCopy def OBForceField_VectorLength(i): return _openbabel.OBForceField_VectorLength(i) OBForceField_VectorLength = _openbabel.OBForceField_VectorLength def OBForceField_VectorDistance(pos_i, pos_j): return _openbabel.OBForceField_VectorDistance(pos_i, pos_j) OBForceField_VectorDistance = _openbabel.OBForceField_VectorDistance def OBForceField_VectorAngle(i, j, k): return _openbabel.OBForceField_VectorAngle(i, j, k) OBForceField_VectorAngle = _openbabel.OBForceField_VectorAngle def OBForceField_VectorTorsion(i, j, k, l): return _openbabel.OBForceField_VectorTorsion(i, j, k, l) OBForceField_VectorTorsion = _openbabel.OBForceField_VectorTorsion def OBForceField_VectorOOP(i, j, k, l): return _openbabel.OBForceField_VectorOOP(i, j, k, l) OBForceField_VectorOOP = _openbabel.OBForceField_VectorOOP def OBForceField_VectorClear(i): return _openbabel.OBForceField_VectorClear(i) OBForceField_VectorClear = _openbabel.OBForceField_VectorClear def OBForceField_VectorDot(i, j): return _openbabel.OBForceField_VectorDot(i, j) OBForceField_VectorDot = _openbabel.OBForceField_VectorDot def OBForceField_VectorCross(i, j, result): return _openbabel.OBForceField_VectorCross(i, j, result) OBForceField_VectorCross = _openbabel.OBForceField_VectorCross def OBForceField_PrintVector(i): return _openbabel.OBForceField_PrintVector(i) OBForceField_PrintVector = _openbabel.OBForceField_PrintVector class OBBuilder(object): thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag') __repr__ = _swig_repr def __init__(self): _openbabel.OBBuilder_swiginit(self, _openbabel.new_OBBuilder()) GetNewBondVector = staticmethod(_openbabel.OBBuilder_GetNewBondVector) Connect = staticmethod(_openbabel.OBBuilder_Connect) Swap = staticmethod(_openbabel.OBBuilder_Swap) CorrectStereoBonds = staticmethod(_openbabel.OBBuilder_CorrectStereoBonds) CorrectStereoAtoms = staticmethod(_openbabel.OBBuilder_CorrectStereoAtoms) IsSpiroAtom = staticmethod(_openbabel.OBBuilder_IsSpiroAtom) GetFragment = staticmethod(_openbabel.OBBuilder_GetFragment) AddNbrs = staticmethod(_openbabel.OBBuilder_AddNbrs) __swig_destroy__ = _openbabel.delete_OBBuilder OBBuilder.Build = new_instancemethod(_openbabel.OBBuilder_Build, None, OBBuilder) OBBuilder.SetKeepRings = new_instancemethod(_openbabel.OBBuilder_SetKeepRings, None, OBBuilder) OBBuilder.UnsetKeepRings = new_instancemethod(_openbabel.OBBuilder_UnsetKeepRings, None, OBBuilder) OBBuilder.AddRingFragment = new_instancemethod(_openbabel.OBBuilder_AddRingFragment, None, OBBuilder) OBBuilder.LoadFragments = new_instancemethod(_openbabel.OBBuilder_LoadFragments, None, OBBuilder) OBBuilder.GetFragmentCoord = new_instancemethod(_openbabel.OBBuilder_GetFragmentCoord, None, OBBuilder) OBBuilder_swigregister = _openbabel.OBBuilder_swigregister OBBuilder_swigregister(OBBuilder) def OBBuilder_GetNewBondVector(*args): return _openbabel.OBBuilder_GetNewBondVector(*args) OBBuilder_GetNewBondVector = _openbabel.OBBuilder_GetNewBondVector def OBBuilder_Connect(*args): return _openbabel.OBBuilder_Connect(*args) OBBuilder_Connect = _openbabel.OBBuilder_Connect def OBBuilder_Swap(mol, a, b, c, d): return _openbabel.OBBuilder_Swap(mol, a, b, c, d) OBBuilder_Swap = _openbabel.OBBuilder_Swap def OBBuilder_CorrectStereoBonds(mol): return _openbabel.OBBuilder_CorrectStereoBonds(mol) OBBuilder_CorrectStereoBonds = _openbabel.OBBuilder_CorrectStereoBonds def OBBuilder_CorrectStereoAtoms(mol, warn=True): return _openbabel.OBBuilder_CorrectStereoAtoms(mol, warn) OBBuilder_CorrectStereoAtoms = _openbabel.OBBuilder_CorrectStereoAtoms def OBBuilder_IsSpiroAtom(atomId, mol): return _openbabel.OBBuilder_IsSpiroAtom(atomId, mol) OBBuilder_IsSpiroAtom = _openbabel.OBBuilder_IsSpiroAtom def OBBuilder_GetFragment(atom): return _openbabel.OBBuilder_GetFragment(atom) OBBuilder_GetFragment = _openbabel.OBBuilder_GetFragment def OBBuilder_AddNbrs(fragment, atom): return _openbabel.OBBuilder_AddNbrs(fragment, atom) OBBuilder_AddNbrs = _openbabel.OBBuilder_AddNbrs class OBOp(OBPlugin): thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag') def __init__(self, *args, **kwargs): raise AttributeError("No constructor defined - class is abstract") __repr__ = _swig_repr Default = staticmethod(_openbabel.OBOp_Default) FindType = staticmethod(_openbabel.OBOp_FindType) OpOptions = staticmethod(_openbabel.OBOp_OpOptions) DoOps = staticmethod(_openbabel.OBOp_DoOps) __swig_destroy__ = _openbabel.delete_OBOp OBOp.Do = new_instancemethod(_openbabel.OBOp_Do, None, OBOp) OBOp.WorksWith = new_instancemethod(_openbabel.OBOp_WorksWith, None, OBOp) OBOp.ProcessVec = new_instancemethod(_openbabel.OBOp_ProcessVec, None, OBOp) OBOp_swigregister = _openbabel.OBOp_swigregister OBOp_swigregister(OBOp) def OBOp_Default(): return _openbabel.OBOp_Default() OBOp_Default = _openbabel.OBOp_Default def OBOp_FindType(ID): return _openbabel.OBOp_FindType(ID) OBOp_FindType = _openbabel.OBOp_FindType def OBOp_OpOptions(pOb): return _openbabel.OBOp_OpOptions(pOb) OBOp_OpOptions = _openbabel.OBOp_OpOptions def OBOp_DoOps(pOb, pOptions, pConv): return _openbabel.OBOp_DoOps(pOb, pOptions, pConv) OBOp_DoOps = _openbabel.OBOp_DoOps class OBChargeModel(OBPlugin): thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag') __repr__ = _swig_repr Default = staticmethod(_openbabel.OBChargeModel_Default) def __init__(self, ID, IsDefault=False): _openbabel.OBChargeModel_swiginit(self, _openbabel.new_OBChargeModel(ID, IsDefault)) FindType = staticmethod(_openbabel.OBChargeModel_FindType) __swig_destroy__ = _openbabel.delete_OBChargeModel OBChargeModel.ComputeCharges = new_instancemethod(_openbabel.OBChargeModel_ComputeCharges, None, OBChargeModel) OBChargeModel.GetFormalCharges = new_instancemethod(_openbabel.OBChargeModel_GetFormalCharges, None, OBChargeModel) OBChargeModel.GetPartialCharges = new_instancemethod(_openbabel.OBChargeModel_GetPartialCharges, None, OBChargeModel) OBChargeModel.GetDipoleMoment = new_instancemethod(_openbabel.OBChargeModel_GetDipoleMoment, None, OBChargeModel) OBChargeModel_swigregister = _openbabel.OBChargeModel_swigregister OBChargeModel_swigregister(OBChargeModel) def OBChargeModel_Default(): return _openbabel.OBChargeModel_Default() OBChargeModel_Default = _openbabel.OBChargeModel_Default def OBChargeModel_FindType(ID): return _openbabel.OBChargeModel_FindType(ID) OBChargeModel_FindType = _openbabel.OBChargeModel_FindType class OBChemTsfm(object): thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag') __repr__ = _swig_repr def __init__(self): _openbabel.OBChemTsfm_swiginit(self, _openbabel.new_OBChemTsfm()) __swig_destroy__ = _openbabel.delete_OBChemTsfm OBChemTsfm.Init = new_instancemethod(_openbabel.OBChemTsfm_Init, None, OBChemTsfm) OBChemTsfm.Apply = new_instancemethod(_openbabel.OBChemTsfm_Apply, None, OBChemTsfm) OBChemTsfm.IsAcid = new_instancemethod(_openbabel.OBChemTsfm_IsAcid, None, OBChemTsfm) OBChemTsfm.IsBase = new_instancemethod(_openbabel.OBChemTsfm_IsBase, None, OBChemTsfm) OBChemTsfm_swigregister = _openbabel.OBChemTsfm_swigregister OBChemTsfm_swigregister(OBChemTsfm) class OBPhModel(OBGlobalDataBase): thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag') __repr__ = _swig_repr def __init__(self): _openbabel.OBPhModel_swiginit(self, _openbabel.new_OBPhModel()) __swig_destroy__ = _openbabel.delete_OBPhModel OBPhModel.AssignSeedPartialCharge = new_instancemethod(_openbabel.OBPhModel_AssignSeedPartialCharge, None, OBPhModel) OBPhModel.CorrectForPH = new_instancemethod(_openbabel.OBPhModel_CorrectForPH, None, OBPhModel) OBPhModel_swigregister = _openbabel.OBPhModel_swigregister OBPhModel_swigregister(OBPhModel) class OBGraphSym(object): thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag') __repr__ = _swig_repr def __init__(self, pmol, frag_atoms=None): _openbabel.OBGraphSym_swiginit(self, _openbabel.new_OBGraphSym(pmol, frag_atoms)) __swig_destroy__ = _openbabel.delete_OBGraphSym OBGraphSym.GetSymmetry = new_instancemethod(_openbabel.OBGraphSym_GetSymmetry, None, OBGraphSym) OBGraphSym.ClearSymmetry = new_instancemethod(_openbabel.OBGraphSym_ClearSymmetry, None, OBGraphSym) OBGraphSym_swigregister = _openbabel.OBGraphSym_swigregister OBGraphSym_swigregister(OBGraphSym) OBGraphSym.NoSymmetryClass = _openbabel.cvar.OBGraphSym_NoSymmetryClass class OBIsomorphismMapper(object): thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag') def __init__(self, *args, **kwargs): raise AttributeError("No constructor defined - class is abstract") __repr__ = _swig_repr __swig_destroy__ = _openbabel.delete_OBIsomorphismMapper GetInstance = staticmethod(_openbabel.OBIsomorphismMapper_GetInstance) OBIsomorphismMapper.MapFirst = new_instancemethod(_openbabel.OBIsomorphismMapper_MapFirst, None, OBIsomorphismMapper) OBIsomorphismMapper.MapUnique = new_instancemethod(_openbabel.OBIsomorphismMapper_MapUnique, None, OBIsomorphismMapper) OBIsomorphismMapper.MapAll = new_instancemethod(_openbabel.OBIsomorphismMapper_MapAll, None, OBIsomorphismMapper) OBIsomorphismMapper.MapGeneric = new_instancemethod(_openbabel.OBIsomorphismMapper_MapGeneric, None, OBIsomorphismMapper) OBIsomorphismMapper.SetTimeout = new_instancemethod(_openbabel.OBIsomorphismMapper_SetTimeout, None, OBIsomorphismMapper) OBIsomorphismMapper_swigregister = _openbabel.OBIsomorphismMapper_swigregister OBIsomorphismMapper_swigregister(OBIsomorphismMapper) def OBIsomorphismMapper_GetInstance(*args): return _openbabel.OBIsomorphismMapper_GetInstance(*args) OBIsomorphismMapper_GetInstance = _openbabel.OBIsomorphismMapper_GetInstance def MapsTo(map, queryIndex, queriedIndex): return _openbabel.MapsTo(map, queryIndex, queriedIndex) MapsTo = _openbabel.MapsTo def FindAutomorphisms(*args): return _openbabel.FindAutomorphisms(*args) FindAutomorphisms = _openbabel.FindAutomorphisms class OBQueryAtom(object): thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag') __repr__ = _swig_repr def __init__(self, atomicNum=6, isInRing=False, isAromatic=False): _openbabel.OBQueryAtom_swiginit(self, _openbabel.new_OBQueryAtom(atomicNum, isInRing, isAromatic)) __swig_destroy__ = _openbabel.delete_OBQueryAtom OBQueryAtom.GetIndex = new_instancemethod(_openbabel.OBQueryAtom_GetIndex, None, OBQueryAtom) OBQueryAtom.GetBonds = new_instancemethod(_openbabel.OBQueryAtom_GetBonds, None, OBQueryAtom) OBQueryAtom.GetNbrs = new_instancemethod(_openbabel.OBQueryAtom_GetNbrs, None, OBQueryAtom) OBQueryAtom.Matches = new_instancemethod(_openbabel.OBQueryAtom_Matches, None, OBQueryAtom) OBQueryAtom_swigregister = _openbabel.OBQueryAtom_swigregister OBQueryAtom_swigregister(OBQueryAtom) class OBQueryBond(object): thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag') __repr__ = _swig_repr def __init__(self, begin, end, order=1, aromatic=False): _openbabel.OBQueryBond_swiginit(self, _openbabel.new_OBQueryBond(begin, end, order, aromatic)) __swig_destroy__ = _openbabel.delete_OBQueryBond OBQueryBond.GetIndex = new_instancemethod(_openbabel.OBQueryBond_GetIndex, None, OBQueryBond) OBQueryBond.GetBeginAtom = new_instancemethod(_openbabel.OBQueryBond_GetBeginAtom, None, OBQueryBond) OBQueryBond.GetEndAtom = new_instancemethod(_openbabel.OBQueryBond_GetEndAtom, None, OBQueryBond) OBQueryBond.Matches = new_instancemethod(_openbabel.OBQueryBond_Matches, None, OBQueryBond) OBQueryBond_swigregister = _openbabel.OBQueryBond_swigregister OBQueryBond_swigregister(OBQueryBond) class OBQuery(object): thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag') __repr__ = _swig_repr __swig_destroy__ = _openbabel.delete_OBQuery def __init__(self): _openbabel.OBQuery_swiginit(self, _openbabel.new_OBQuery()) OBQuery.NumAtoms = new_instancemethod(_openbabel.OBQuery_NumAtoms, None, OBQuery) OBQuery.NumBonds = new_instancemethod(_openbabel.OBQuery_NumBonds, None, OBQuery) OBQuery.GetAtoms = new_instancemethod(_openbabel.OBQuery_GetAtoms, None, OBQuery) OBQuery.GetBonds = new_instancemethod(_openbabel.OBQuery_GetBonds, None, OBQuery) OBQuery.GetBond = new_instancemethod(_openbabel.OBQuery_GetBond, None, OBQuery) OBQuery.AddAtom = new_instancemethod(_openbabel.OBQuery_AddAtom, None, OBQuery) OBQuery.AddBond = new_instancemethod(_openbabel.OBQuery_AddBond, None, OBQuery) OBQuery_swigregister = _openbabel.OBQuery_swigregister OBQuery_swigregister(OBQuery) def CompileMoleculeQuery(*args): return _openbabel.CompileMoleculeQuery(*args) CompileMoleculeQuery = _openbabel.CompileMoleculeQuery def CompileSmilesQuery(*args): return _openbabel.CompileSmilesQuery(*args) CompileSmilesQuery = _openbabel.CompileSmilesQuery def CanonicalLabels(*args): return _openbabel.CanonicalLabels(*args) CanonicalLabels = _openbabel.CanonicalLabels class OBStereo(object): thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag') __repr__ = _swig_repr CisTrans = _openbabel.OBStereo_CisTrans ExtendedCisTrans = _openbabel.OBStereo_ExtendedCisTrans SquarePlanar = _openbabel.OBStereo_SquarePlanar Tetrahedral = _openbabel.OBStereo_Tetrahedral ExtendedTetrahedral = _openbabel.OBStereo_ExtendedTetrahedral TrigonalBipyramidal = _openbabel.OBStereo_TrigonalBipyramidal Octahedral = _openbabel.OBStereo_Octahedral NotStereo = _openbabel.OBStereo_NotStereo UpBond = _openbabel.OBStereo_UpBond DownBond = _openbabel.OBStereo_DownBond UnknownDir = _openbabel.OBStereo_UnknownDir ShapeU = _openbabel.OBStereo_ShapeU ShapeZ = _openbabel.OBStereo_ShapeZ Shape4 = _openbabel.OBStereo_Shape4 ViewFrom = _openbabel.OBStereo_ViewFrom ViewTowards = _openbabel.OBStereo_ViewTowards Clockwise = _openbabel.OBStereo_Clockwise AntiClockwise = _openbabel.OBStereo_AntiClockwise UnknownWinding = _openbabel.OBStereo_UnknownWinding NoRef = _openbabel.OBStereo_NoRef ImplicitRef = _openbabel.OBStereo_ImplicitRef MakeRefs = staticmethod(_openbabel.OBStereo_MakeRefs) ContainsSameRefs = staticmethod(_openbabel.OBStereo_ContainsSameRefs) ContainsRef = staticmethod(_openbabel.OBStereo_ContainsRef) NumInversions = staticmethod(_openbabel.OBStereo_NumInversions) Permutate = staticmethod(_openbabel.OBStereo_Permutate) Permutated = staticmethod(_openbabel.OBStereo_Permutated) def __init__(self): _openbabel.OBStereo_swiginit(self, _openbabel.new_OBStereo()) __swig_destroy__ = _openbabel.delete_OBStereo OBStereo_swigregister = _openbabel.OBStereo_swigregister OBStereo_swigregister(OBStereo) def OBStereo_MakeRefs(*args): return _openbabel.OBStereo_MakeRefs(*args) OBStereo_MakeRefs = _openbabel.OBStereo_MakeRefs def OBStereo_ContainsSameRefs(refs1, refs2): return _openbabel.OBStereo_ContainsSameRefs(refs1, refs2) OBStereo_ContainsSameRefs = _openbabel.OBStereo_ContainsSameRefs def OBStereo_ContainsRef(refs, ref): return _openbabel.OBStereo_ContainsRef(refs, ref) OBStereo_ContainsRef = _openbabel.OBStereo_ContainsRef def OBStereo_NumInversions(refs): return _openbabel.OBStereo_NumInversions(refs) OBStereo_NumInversions = _openbabel.OBStereo_NumInversions def OBStereo_Permutate(refs, i, j): return _openbabel.OBStereo_Permutate(refs, i, j) OBStereo_Permutate = _openbabel.OBStereo_Permutate def OBStereo_Permutated(refs, i, j): return _openbabel.OBStereo_Permutated(refs, i, j) OBStereo_Permutated = _openbabel.OBStereo_Permutated class OBStereoUnit(object): thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag') __repr__ = _swig_repr def __init__(self, *args): _openbabel.OBStereoUnit_swiginit(self, _openbabel.new_OBStereoUnit(*args)) type = _swig_property(_openbabel.OBStereoUnit_type_get, _openbabel.OBStereoUnit_type_set) id = _swig_property(_openbabel.OBStereoUnit_id_get, _openbabel.OBStereoUnit_id_set) para = _swig_property(_openbabel.OBStereoUnit_para_get, _openbabel.OBStereoUnit_para_set) __swig_destroy__ = _openbabel.delete_OBStereoUnit OBStereoUnit_swigregister = _openbabel.OBStereoUnit_swigregister OBStereoUnit_swigregister(OBStereoUnit) class OBStereoBase(OBGenericData): thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag') def __init__(self, *args, **kwargs): raise AttributeError("No constructor defined - class is abstract") __repr__ = _swig_repr __swig_destroy__ = _openbabel.delete_OBStereoBase OBStereoBase.GetMolecule = new_instancemethod(_openbabel.OBStereoBase_GetMolecule, None, OBStereoBase) OBStereoBase.GetType = new_instancemethod(_openbabel.OBStereoBase_GetType, None, OBStereoBase) OBStereoBase.SetSpecified = new_instancemethod(_openbabel.OBStereoBase_SetSpecified, None, OBStereoBase) OBStereoBase.IsSpecified = new_instancemethod(_openbabel.OBStereoBase_IsSpecified, None, OBStereoBase) OBStereoBase_swigregister = _openbabel.OBStereoBase_swigregister OBStereoBase_swigregister(OBStereoBase) class OBStereoFacade(object): thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag') __repr__ = _swig_repr def __init__(self, mol, perceive=True): _openbabel.OBStereoFacade_swiginit(self, _openbabel.new_OBStereoFacade(mol, perceive)) __swig_destroy__ = _openbabel.delete_OBStereoFacade OBStereoFacade.NumTetrahedralStereo = new_instancemethod(_openbabel.OBStereoFacade_NumTetrahedralStereo, None, OBStereoFacade) OBStereoFacade.GetAllTetrahedralStereo = new_instancemethod(_openbabel.OBStereoFacade_GetAllTetrahedralStereo, None, OBStereoFacade) OBStereoFacade.HasTetrahedralStereo = new_instancemethod(_openbabel.OBStereoFacade_HasTetrahedralStereo, None, OBStereoFacade) OBStereoFacade.GetTetrahedralStereo = new_instancemethod(_openbabel.OBStereoFacade_GetTetrahedralStereo, None, OBStereoFacade) OBStereoFacade.NumCisTransStereo = new_instancemethod(_openbabel.OBStereoFacade_NumCisTransStereo, None, OBStereoFacade) OBStereoFacade.GetAllCisTransStereo = new_instancemethod(_openbabel.OBStereoFacade_GetAllCisTransStereo, None, OBStereoFacade) OBStereoFacade.HasCisTransStereo = new_instancemethod(_openbabel.OBStereoFacade_HasCisTransStereo, None, OBStereoFacade) OBStereoFacade.GetCisTransStereo = new_instancemethod(_openbabel.OBStereoFacade_GetCisTransStereo, None, OBStereoFacade) OBStereoFacade.NumSquarePlanarStereo = new_instancemethod(_openbabel.OBStereoFacade_NumSquarePlanarStereo, None, OBStereoFacade) OBStereoFacade.GetAllSquarePlanarStereo = new_instancemethod(_openbabel.OBStereoFacade_GetAllSquarePlanarStereo, None, OBStereoFacade) OBStereoFacade.HasSquarePlanarStereo = new_instancemethod(_openbabel.OBStereoFacade_HasSquarePlanarStereo, None, OBStereoFacade) OBStereoFacade.GetSquarePlanarStereo = new_instancemethod(_openbabel.OBStereoFacade_GetSquarePlanarStereo, None, OBStereoFacade) OBStereoFacade_swigregister = _openbabel.OBStereoFacade_swigregister OBStereoFacade_swigregister(OBStereoFacade) def PerceiveStereo(mol, force=False): return _openbabel.PerceiveStereo(mol, force) PerceiveStereo = _openbabel.PerceiveStereo def StereoFrom2D(mol, updown=None, force=False): return _openbabel.StereoFrom2D(mol, updown, force) StereoFrom2D = _openbabel.StereoFrom2D def StereoFrom3D(mol, force=False): return _openbabel.StereoFrom3D(mol, force) StereoFrom3D = _openbabel.StereoFrom3D def StereoFrom0D(mol): return _openbabel.StereoFrom0D(mol) StereoFrom0D = _openbabel.StereoFrom0D def TetrahedralFrom3D(mol, stereoUnits, addToMol=True): return _openbabel.TetrahedralFrom3D(mol, stereoUnits, addToMol) TetrahedralFrom3D = _openbabel.TetrahedralFrom3D def TetrahedralFrom2D(mol, stereoUnits, addToMol=True): return _openbabel.TetrahedralFrom2D(mol, stereoUnits, addToMol) TetrahedralFrom2D = _openbabel.TetrahedralFrom2D def TetrahedralFrom0D(mol, stereoUnits, addToMol=True): return _openbabel.TetrahedralFrom0D(mol, stereoUnits, addToMol) TetrahedralFrom0D = _openbabel.TetrahedralFrom0D def CisTransFrom3D(mol, stereoUnits, addToMol=True): return _openbabel.CisTransFrom3D(mol, stereoUnits, addToMol) CisTransFrom3D = _openbabel.CisTransFrom3D def CisTransFrom2D(mol, stereoUnits, updown=None, addToMol=True): return _openbabel.CisTransFrom2D(mol, stereoUnits, updown, addToMol) CisTransFrom2D = _openbabel.CisTransFrom2D def TetStereoToWedgeHash(mol, updown, arg3): return _openbabel.TetStereoToWedgeHash(mol, updown, arg3) TetStereoToWedgeHash = _openbabel.TetStereoToWedgeHash def GetUnspecifiedCisTrans(mol): return _openbabel.GetUnspecifiedCisTrans(mol) GetUnspecifiedCisTrans = _openbabel.GetUnspecifiedCisTrans def StereoRefToImplicit(mol, atomId): return _openbabel.StereoRefToImplicit(mol, atomId) StereoRefToImplicit = _openbabel.StereoRefToImplicit def ImplicitRefToStereo(mol, centerId, newId): return _openbabel.ImplicitRefToStereo(mol, centerId, newId) ImplicitRefToStereo = _openbabel.ImplicitRefToStereo def CisTransFrom0D(mol, stereoUnits, addToMol=True): return _openbabel.CisTransFrom0D(mol, stereoUnits, addToMol) CisTransFrom0D = _openbabel.CisTransFrom0D def FindStereogenicUnits(*args): return _openbabel.FindStereogenicUnits(*args) FindStereogenicUnits = _openbabel.FindStereogenicUnits class OBRotorRule(object): thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag') __repr__ = _swig_repr def __init__(self, buffer, ref, vals, d): _openbabel.OBRotorRule_swiginit(self, _openbabel.new_OBRotorRule(buffer, ref, vals, d)) __swig_destroy__ = _openbabel.delete_OBRotorRule OBRotorRule.IsValid = new_instancemethod(_openbabel.OBRotorRule_IsValid, None, OBRotorRule) OBRotorRule.GetReferenceAtoms = new_instancemethod(_openbabel.OBRotorRule_GetReferenceAtoms, None, OBRotorRule) OBRotorRule.SetDelta = new_instancemethod(_openbabel.OBRotorRule_SetDelta, None, OBRotorRule) OBRotorRule.GetDelta = new_instancemethod(_openbabel.OBRotorRule_GetDelta, None, OBRotorRule) OBRotorRule.GetTorsionVals = new_instancemethod(_openbabel.OBRotorRule_GetTorsionVals, None, OBRotorRule) OBRotorRule.GetSmartsString = new_instancemethod(_openbabel.OBRotorRule_GetSmartsString, None, OBRotorRule) OBRotorRule.GetSmartsPattern = new_instancemethod(_openbabel.OBRotorRule_GetSmartsPattern, None, OBRotorRule) OBRotorRule_swigregister = _openbabel.OBRotorRule_swigregister OBRotorRule_swigregister(OBRotorRule) class OBRotorRules(OBGlobalDataBase): thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag') __repr__ = _swig_repr def __init__(self): _openbabel.OBRotorRules_swiginit(self, _openbabel.new_OBRotorRules()) __swig_destroy__ = _openbabel.delete_OBRotorRules OBRotorRules.SetFilename = new_instancemethod(_openbabel.OBRotorRules_SetFilename, None, OBRotorRules) OBRotorRules.GetRotorIncrements = new_instancemethod(_openbabel.OBRotorRules_GetRotorIncrements, None, OBRotorRules) OBRotorRules.Quiet = new_instancemethod(_openbabel.OBRotorRules_Quiet, None, OBRotorRules) OBRotorRules_swigregister = _openbabel.OBRotorRules_swigregister OBRotorRules_swigregister(OBRotorRules) class OBRotor(object): thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag') __repr__ = _swig_repr def __init__(self): _openbabel.OBRotor_swiginit(self, _openbabel.new_OBRotor()) __swig_destroy__ = _openbabel.delete_OBRotor OBRotor.SetBond = new_instancemethod(_openbabel.OBRotor_SetBond, None, OBRotor) OBRotor.SetRings = new_instancemethod(_openbabel.OBRotor_SetRings, None, OBRotor) OBRotor.SetIdx = new_instancemethod(_openbabel.OBRotor_SetIdx, None, OBRotor) OBRotor.SetDihedralAtoms = new_instancemethod(_openbabel.OBRotor_SetDihedralAtoms, None, OBRotor) OBRotor.SetRotAtoms = new_instancemethod(_openbabel.OBRotor_SetRotAtoms, None, OBRotor) OBRotor.SetTorsionValues = new_instancemethod(_openbabel.OBRotor_SetTorsionValues, None, OBRotor) OBRotor.SetFixedBonds = new_instancemethod(_openbabel.OBRotor_SetFixedBonds, None, OBRotor) OBRotor.SetToAngle = new_instancemethod(_openbabel.OBRotor_SetToAngle, None, OBRotor) OBRotor.SetRotor = new_instancemethod(_openbabel.OBRotor_SetRotor, None, OBRotor) OBRotor.Precompute = new_instancemethod(_openbabel.OBRotor_Precompute, None, OBRotor) OBRotor.Precalc = new_instancemethod(_openbabel.OBRotor_Precalc, None, OBRotor) OBRotor.Set = new_instancemethod(_openbabel.OBRotor_Set, None, OBRotor) OBRotor.GetBond = new_instancemethod(_openbabel.OBRotor_GetBond, None, OBRotor) OBRotor.Size = new_instancemethod(_openbabel.OBRotor_Size, None, OBRotor) OBRotor.GetIdx = new_instancemethod(_openbabel.OBRotor_GetIdx, None, OBRotor) OBRotor.GetDihedralAtoms = new_instancemethod(_openbabel.OBRotor_GetDihedralAtoms, None, OBRotor) OBRotor.GetTorsionValues = new_instancemethod(_openbabel.OBRotor_GetTorsionValues, None, OBRotor) OBRotor.GetFixedBonds = new_instancemethod(_openbabel.OBRotor_GetFixedBonds, None, OBRotor) OBRotor.CalcTorsion = new_instancemethod(_openbabel.OBRotor_CalcTorsion, None, OBRotor) OBRotor.CalcBondLength = new_instancemethod(_openbabel.OBRotor_CalcBondLength, None, OBRotor) OBRotor.BeginTorIncrement = new_instancemethod(_openbabel.OBRotor_BeginTorIncrement, None, OBRotor) OBRotor.EndTorIncrement = new_instancemethod(_openbabel.OBRotor_EndTorIncrement, None, OBRotor) OBRotor.RemoveSymTorsionValues = new_instancemethod(_openbabel.OBRotor_RemoveSymTorsionValues, None, OBRotor) OBRotor.SetDelta = new_instancemethod(_openbabel.OBRotor_SetDelta, None, OBRotor) OBRotor.GetDelta = new_instancemethod(_openbabel.OBRotor_GetDelta, None, OBRotor) OBRotor.GetFixedAtoms = new_instancemethod(_openbabel.OBRotor_GetFixedAtoms, None, OBRotor) OBRotor.SetFixedAtoms = new_instancemethod(_openbabel.OBRotor_SetFixedAtoms, None, OBRotor) OBRotor.GetEvalAtoms = new_instancemethod(_openbabel.OBRotor_GetEvalAtoms, None, OBRotor) OBRotor.SetEvalAtoms = new_instancemethod(_openbabel.OBRotor_SetEvalAtoms, None, OBRotor) OBRotor.GetRotAtoms = new_instancemethod(_openbabel.OBRotor_GetRotAtoms, None, OBRotor) OBRotor.GetResolution = new_instancemethod(_openbabel.OBRotor_GetResolution, None, OBRotor) OBRotor.SetNumCoords = new_instancemethod(_openbabel.OBRotor_SetNumCoords, None, OBRotor) OBRotor_swigregister = _openbabel.OBRotor_swigregister OBRotor_swigregister(OBRotor) class OBRotorList(object): thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag') __repr__ = _swig_repr def __init__(self): _openbabel.OBRotorList_swiginit(self, _openbabel.new_OBRotorList()) __swig_destroy__ = _openbabel.delete_OBRotorList OBRotorList.Clear = new_instancemethod(_openbabel.OBRotorList_Clear, None, OBRotorList) OBRotorList.Size = new_instancemethod(_openbabel.OBRotorList_Size, None, OBRotorList) OBRotorList.IsFixedBond = new_instancemethod(_openbabel.OBRotorList_IsFixedBond, None, OBRotorList) OBRotorList.HasFixedBonds = new_instancemethod(_openbabel.OBRotorList_HasFixedBonds, None, OBRotorList) OBRotorList.RemoveSymVals = new_instancemethod(_openbabel.OBRotorList_RemoveSymVals, None, OBRotorList) OBRotorList.HasRingRotors = new_instancemethod(_openbabel.OBRotorList_HasRingRotors, None, OBRotorList) OBRotorList.Setup = new_instancemethod(_openbabel.OBRotorList_Setup, None, OBRotorList) OBRotorList.SetFixedBonds = new_instancemethod(_openbabel.OBRotorList_SetFixedBonds, None, OBRotorList) OBRotorList.Init = new_instancemethod(_openbabel.OBRotorList_Init, None, OBRotorList) OBRotorList.SetQuiet = new_instancemethod(_openbabel.OBRotorList_SetQuiet, None, OBRotorList) OBRotorList.SetRotAtoms = new_instancemethod(_openbabel.OBRotorList_SetRotAtoms, None, OBRotorList) OBRotorList.FindRotors = new_instancemethod(_openbabel.OBRotorList_FindRotors, None, OBRotorList) OBRotorList.SetEvalAtoms = new_instancemethod(_openbabel.OBRotorList_SetEvalAtoms, None, OBRotorList) OBRotorList.AssignTorVals = new_instancemethod(_openbabel.OBRotorList_AssignTorVals, None, OBRotorList) OBRotorList.BeginRotor = new_instancemethod(_openbabel.OBRotorList_BeginRotor, None, OBRotorList) OBRotorList.NextRotor = new_instancemethod(_openbabel.OBRotorList_NextRotor, None, OBRotorList) OBRotorList.BeginRotors = new_instancemethod(_openbabel.OBRotorList_BeginRotors, None, OBRotorList) OBRotorList.EndRotors = new_instancemethod(_openbabel.OBRotorList_EndRotors, None, OBRotorList) OBRotorList.IdentifyEvalAtoms = new_instancemethod(_openbabel.OBRotorList_IdentifyEvalAtoms, None, OBRotorList) OBRotorList.SetFixAtoms = new_instancemethod(_openbabel.OBRotorList_SetFixAtoms, None, OBRotorList) OBRotorList.HasFixedAtoms = new_instancemethod(_openbabel.OBRotorList_HasFixedAtoms, None, OBRotorList) OBRotorList.IgnoreSymmetryRemoval = new_instancemethod(_openbabel.OBRotorList_IgnoreSymmetryRemoval, None, OBRotorList) OBRotorList.SetRotAtomsByFix = new_instancemethod(_openbabel.OBRotorList_SetRotAtomsByFix, None, OBRotorList) OBRotorList_swigregister = _openbabel.OBRotorList_swigregister OBRotorList_swigregister(OBRotorList) class rotor_digit(object): thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag') __repr__ = _swig_repr def __init__(self, *args): _openbabel.rotor_digit_swiginit(self, _openbabel.new_rotor_digit(*args)) __swig_destroy__ = _openbabel.delete_rotor_digit rotor_digit.set_size = new_instancemethod(_openbabel.rotor_digit_set_size, None, rotor_digit) rotor_digit.set_state = new_instancemethod(_openbabel.rotor_digit_set_state, None, rotor_digit) rotor_digit.get_state = new_instancemethod(_openbabel.rotor_digit_get_state, None, rotor_digit) rotor_digit.size = new_instancemethod(_openbabel.rotor_digit_size, None, rotor_digit) rotor_digit.next = new_instancemethod(_openbabel.rotor_digit_next, None, rotor_digit) rotor_digit_swigregister = _openbabel.rotor_digit_swigregister rotor_digit_swigregister(rotor_digit) class OBRotorKeys(object): thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag') __repr__ = _swig_repr def __init__(self): _openbabel.OBRotorKeys_swiginit(self, _openbabel.new_OBRotorKeys()) __swig_destroy__ = _openbabel.delete_OBRotorKeys OBRotorKeys.Clear = new_instancemethod(_openbabel.OBRotorKeys_Clear, None, OBRotorKeys) OBRotorKeys.NumKeys = new_instancemethod(_openbabel.OBRotorKeys_NumKeys, None, OBRotorKeys) OBRotorKeys.AddRotor = new_instancemethod(_openbabel.OBRotorKeys_AddRotor, None, OBRotorKeys) OBRotorKeys.Next = new_instancemethod(_openbabel.OBRotorKeys_Next, None, OBRotorKeys) OBRotorKeys.GetKey = new_instancemethod(_openbabel.OBRotorKeys_GetKey, None, OBRotorKeys) OBRotorKeys_swigregister = _openbabel.OBRotorKeys_swigregister OBRotorKeys_swigregister(OBRotorKeys) class OBRotamerList(OBGenericData): thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag') __repr__ = _swig_repr def __init__(self): _openbabel.OBRotamerList_swiginit(self, _openbabel.new_OBRotamerList()) __swig_destroy__ = _openbabel.delete_OBRotamerList OBRotamerList.Setup = new_instancemethod(_openbabel.OBRotamerList_Setup, None, OBRotamerList) OBRotamerList.NumRotors = new_instancemethod(_openbabel.OBRotamerList_NumRotors, None, OBRotamerList) OBRotamerList.NumRotamers = new_instancemethod(_openbabel.OBRotamerList_NumRotamers, None, OBRotamerList) OBRotamerList.AddRotamer = new_instancemethod(_openbabel.OBRotamerList_AddRotamer, None, OBRotamerList) OBRotamerList.AddRotamers = new_instancemethod(_openbabel.OBRotamerList_AddRotamers, None, OBRotamerList) OBRotamerList.GetReferenceArray = new_instancemethod(_openbabel.OBRotamerList_GetReferenceArray, None, OBRotamerList) OBRotamerList.BeginRotamer = new_instancemethod(_openbabel.OBRotamerList_BeginRotamer, None, OBRotamerList) OBRotamerList.EndRotamer = new_instancemethod(_openbabel.OBRotamerList_EndRotamer, None, OBRotamerList) OBRotamerList.CreateConformerList = new_instancemethod(_openbabel.OBRotamerList_CreateConformerList, None, OBRotamerList) OBRotamerList.ExpandConformerList = new_instancemethod(_openbabel.OBRotamerList_ExpandConformerList, None, OBRotamerList) OBRotamerList.SetCurrentCoordinates = new_instancemethod(_openbabel.OBRotamerList_SetCurrentCoordinates, None, OBRotamerList) OBRotamerList.SetBaseCoordinateSets = new_instancemethod(_openbabel.OBRotamerList_SetBaseCoordinateSets, None, OBRotamerList) OBRotamerList.NumBaseCoordinateSets = new_instancemethod(_openbabel.OBRotamerList_NumBaseCoordinateSets, None, OBRotamerList) OBRotamerList.GetBaseCoordinateSet = new_instancemethod(_openbabel.OBRotamerList_GetBaseCoordinateSet, None, OBRotamerList) OBRotamerList.NumAtoms = new_instancemethod(_openbabel.OBRotamerList_NumAtoms, None, OBRotamerList) OBRotamerList_swigregister = _openbabel.OBRotamerList_swigregister OBRotamerList_swigregister(OBRotamerList) N_PROPERTIES = _openbabel.N_PROPERTIES class OBSpectrophore(object): thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag') __repr__ = _swig_repr AngStepSize1 = _openbabel.OBSpectrophore_AngStepSize1 AngStepSize2 = _openbabel.OBSpectrophore_AngStepSize2 AngStepSize5 = _openbabel.OBSpectrophore_AngStepSize5 AngStepSize10 = _openbabel.OBSpectrophore_AngStepSize10 AngStepSize15 = _openbabel.OBSpectrophore_AngStepSize15 AngStepSize20 = _openbabel.OBSpectrophore_AngStepSize20 AngStepSize30 = _openbabel.OBSpectrophore_AngStepSize30 AngStepSize36 = _openbabel.OBSpectrophore_AngStepSize36 AngStepSize45 = _openbabel.OBSpectrophore_AngStepSize45 AngStepSize60 = _openbabel.OBSpectrophore_AngStepSize60 NoNormalization = _openbabel.OBSpectrophore_NoNormalization NormalizationTowardsZeroMean = _openbabel.OBSpectrophore_NormalizationTowardsZeroMean NormalizationTowardsUnitStd = _openbabel.OBSpectrophore_NormalizationTowardsUnitStd NormalizationTowardsZeroMeanAndUnitStd = _openbabel.OBSpectrophore_NormalizationTowardsZeroMeanAndUnitStd NoStereoSpecificProbes = _openbabel.OBSpectrophore_NoStereoSpecificProbes UniqueStereoSpecificProbes = _openbabel.OBSpectrophore_UniqueStereoSpecificProbes MirrorStereoSpecificProbes = _openbabel.OBSpectrophore_MirrorStereoSpecificProbes AllStereoSpecificProbes = _openbabel.OBSpectrophore_AllStereoSpecificProbes def __init__(self, *args): _openbabel.OBSpectrophore_swiginit(self, _openbabel.new_OBSpectrophore(*args)) __swig_destroy__ = _openbabel.delete_OBSpectrophore OBSpectrophore.SetResolution = new_instancemethod(_openbabel.OBSpectrophore_SetResolution, None, OBSpectrophore) OBSpectrophore.SetAccuracy = new_instancemethod(_openbabel.OBSpectrophore_SetAccuracy, None, OBSpectrophore) OBSpectrophore.SetStereo = new_instancemethod(_openbabel.OBSpectrophore_SetStereo, None, OBSpectrophore) OBSpectrophore.SetNormalization = new_instancemethod(_openbabel.OBSpectrophore_SetNormalization, None, OBSpectrophore) OBSpectrophore.GetAccuracy = new_instancemethod(_openbabel.OBSpectrophore_GetAccuracy, None, OBSpectrophore) OBSpectrophore.GetResolution = new_instancemethod(_openbabel.OBSpectrophore_GetResolution, None, OBSpectrophore) OBSpectrophore.GetStereo = new_instancemethod(_openbabel.OBSpectrophore_GetStereo, None, OBSpectrophore) OBSpectrophore.GetNormalization = new_instancemethod(_openbabel.OBSpectrophore_GetNormalization, None, OBSpectrophore) OBSpectrophore.GetSpectrophore = new_instancemethod(_openbabel.OBSpectrophore_GetSpectrophore, None, OBSpectrophore) OBSpectrophore_swigregister = _openbabel.OBSpectrophore_swigregister OBSpectrophore_swigregister(OBSpectrophore) class OBConformerFilter(object): thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag') def __init__(self, *args, **kwargs): raise AttributeError("No constructor defined - class is abstract") __repr__ = _swig_repr __swig_destroy__ = _openbabel.delete_OBConformerFilter OBConformerFilter.IsGood = new_instancemethod(_openbabel.OBConformerFilter_IsGood, None, OBConformerFilter) OBConformerFilter_swigregister = _openbabel.OBConformerFilter_swigregister OBConformerFilter_swigregister(OBConformerFilter) class OBConformerFilters(OBConformerFilter): thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag') __repr__ = _swig_repr def __init__(self, filters): _openbabel.OBConformerFilters_swiginit(self, _openbabel.new_OBConformerFilters(filters)) __swig_destroy__ = _openbabel.delete_OBConformerFilters OBConformerFilters_swigregister = _openbabel.OBConformerFilters_swigregister OBConformerFilters_swigregister(OBConformerFilters) class OBStericConformerFilter(OBConformerFilter): thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag') __repr__ = _swig_repr def __init__(self, *args): _openbabel.OBStericConformerFilter_swiginit(self, _openbabel.new_OBStericConformerFilter(*args)) __swig_destroy__ = _openbabel.delete_OBStericConformerFilter OBStericConformerFilter_swigregister = _openbabel.OBStericConformerFilter_swigregister OBStericConformerFilter_swigregister(OBStericConformerFilter) class OBConformerScore(object): thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag') def __init__(self, *args, **kwargs): raise AttributeError("No constructor defined - class is abstract") __repr__ = _swig_repr HighScore = _openbabel.OBConformerScore_HighScore LowScore = _openbabel.OBConformerScore_LowScore Highest = _openbabel.OBConformerScore_Highest Lowest = _openbabel.OBConformerScore_Lowest Sum = _openbabel.OBConformerScore_Sum Average = _openbabel.OBConformerScore_Average __swig_destroy__ = _openbabel.delete_OBConformerScore OBConformerScore.GetPreferred = new_instancemethod(_openbabel.OBConformerScore_GetPreferred, None, OBConformerScore) OBConformerScore.GetConvergence = new_instancemethod(_openbabel.OBConformerScore_GetConvergence, None, OBConformerScore) OBConformerScore.Score = new_instancemethod(_openbabel.OBConformerScore_Score, None, OBConformerScore) OBConformerScore_swigregister = _openbabel.OBConformerScore_swigregister OBConformerScore_swigregister(OBConformerScore) class OBRMSDConformerScore(OBConformerScore): thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag') __repr__ = _swig_repr def __init__(self): _openbabel.OBRMSDConformerScore_swiginit(self, _openbabel.new_OBRMSDConformerScore()) __swig_destroy__ = _openbabel.delete_OBRMSDConformerScore OBRMSDConformerScore_swigregister = _openbabel.OBRMSDConformerScore_swigregister OBRMSDConformerScore_swigregister(OBRMSDConformerScore) class OBEnergyConformerScore(OBConformerScore): thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag') __repr__ = _swig_repr def __init__(self): _openbabel.OBEnergyConformerScore_swiginit(self, _openbabel.new_OBEnergyConformerScore()) __swig_destroy__ = _openbabel.delete_OBEnergyConformerScore OBEnergyConformerScore.GetNbEnergyCompute = new_instancemethod(_openbabel.OBEnergyConformerScore_GetNbEnergyCompute, None, OBEnergyConformerScore) OBEnergyConformerScore.GetNbEnergyRequest = new_instancemethod(_openbabel.OBEnergyConformerScore_GetNbEnergyRequest, None, OBEnergyConformerScore) OBEnergyConformerScore_swigregister = _openbabel.OBEnergyConformerScore_swigregister OBEnergyConformerScore_swigregister(OBEnergyConformerScore) class OBMinimizingEnergyConformerScore(OBConformerScore): thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag') __repr__ = _swig_repr def __init__(self): _openbabel.OBMinimizingEnergyConformerScore_swiginit(self, _openbabel.new_OBMinimizingEnergyConformerScore()) __swig_destroy__ = _openbabel.delete_OBMinimizingEnergyConformerScore OBMinimizingEnergyConformerScore.GetNbEnergyCompute = new_instancemethod(_openbabel.OBMinimizingEnergyConformerScore_GetNbEnergyCompute, None, OBMinimizingEnergyConformerScore) OBMinimizingEnergyConformerScore.GetNbEnergyRequest = new_instancemethod(_openbabel.OBMinimizingEnergyConformerScore_GetNbEnergyRequest, None, OBMinimizingEnergyConformerScore) OBMinimizingEnergyConformerScore_swigregister = _openbabel.OBMinimizingEnergyConformerScore_swigregister OBMinimizingEnergyConformerScore_swigregister(OBMinimizingEnergyConformerScore) class OBMinimizingRMSDConformerScore(OBConformerScore): thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag') __repr__ = _swig_repr def __init__(self): _openbabel.OBMinimizingRMSDConformerScore_swiginit(self, _openbabel.new_OBMinimizingRMSDConformerScore()) __swig_destroy__ = _openbabel.delete_OBMinimizingRMSDConformerScore OBMinimizingRMSDConformerScore_swigregister = _openbabel.OBMinimizingRMSDConformerScore_swigregister OBMinimizingRMSDConformerScore_swigregister(OBMinimizingRMSDConformerScore) class OBConformerSearch(object): thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag') __repr__ = _swig_repr def __init__(self): _openbabel.OBConformerSearch_swiginit(self, _openbabel.new_OBConformerSearch()) __swig_destroy__ = _openbabel.delete_OBConformerSearch OBConformerSearch.Setup = new_instancemethod(_openbabel.OBConformerSearch_Setup, None, OBConformerSearch) OBConformerSearch.SetNumConformers = new_instancemethod(_openbabel.OBConformerSearch_SetNumConformers, None, OBConformerSearch) OBConformerSearch.SetNumChildren = new_instancemethod(_openbabel.OBConformerSearch_SetNumChildren, None, OBConformerSearch) OBConformerSearch.SetMutability = new_instancemethod(_openbabel.OBConformerSearch_SetMutability, None, OBConformerSearch) OBConformerSearch.SetConvergence = new_instancemethod(_openbabel.OBConformerSearch_SetConvergence, None, OBConformerSearch) OBConformerSearch.SetFixedBonds = new_instancemethod(_openbabel.OBConformerSearch_SetFixedBonds, None, OBConformerSearch) OBConformerSearch.SetFilter = new_instancemethod(_openbabel.OBConformerSearch_SetFilter, None, OBConformerSearch) OBConformerSearch.SetScore = new_instancemethod(_openbabel.OBConformerSearch_SetScore, None, OBConformerSearch) OBConformerSearch.PrintRotors = new_instancemethod(_openbabel.OBConformerSearch_PrintRotors, None, OBConformerSearch) OBConformerSearch.Search = new_instancemethod(_openbabel.OBConformerSearch_Search, None, OBConformerSearch) OBConformerSearch.GetRotorKeys = new_instancemethod(_openbabel.OBConformerSearch_GetRotorKeys, None, OBConformerSearch) OBConformerSearch.GetConformers = new_instancemethod(_openbabel.OBConformerSearch_GetConformers, None, OBConformerSearch) OBConformerSearch.SetLogStream = new_instancemethod(_openbabel.OBConformerSearch_SetLogStream, None, OBConformerSearch) OBConformerSearch.SetSharing = new_instancemethod(_openbabel.OBConformerSearch_SetSharing, None, OBConformerSearch) OBConformerSearch.GetNbNiches = new_instancemethod(_openbabel.OBConformerSearch_GetNbNiches, None, OBConformerSearch) OBConformerSearch.SetNbNiches = new_instancemethod(_openbabel.OBConformerSearch_SetNbNiches, None, OBConformerSearch) OBConformerSearch.GetNicheRadius = new_instancemethod(_openbabel.OBConformerSearch_GetNicheRadius, None, OBConformerSearch) OBConformerSearch.SetNicheRadius = new_instancemethod(_openbabel.OBConformerSearch_SetNicheRadius, None, OBConformerSearch) OBConformerSearch.GetAlphaSharing = new_instancemethod(_openbabel.OBConformerSearch_GetAlphaSharing, None, OBConformerSearch) OBConformerSearch.SetAlphaSharing = new_instancemethod(_openbabel.OBConformerSearch_SetAlphaSharing, None, OBConformerSearch) OBConformerSearch.GetSigmaSharing = new_instancemethod(_openbabel.OBConformerSearch_GetSigmaSharing, None, OBConformerSearch) OBConformerSearch.SetSigmaSharing = new_instancemethod(_openbabel.OBConformerSearch_SetSigmaSharing, None, OBConformerSearch) OBConformerSearch.GetCrossoverProbability = new_instancemethod(_openbabel.OBConformerSearch_GetCrossoverProbability, None, OBConformerSearch) OBConformerSearch.SetCrossoverProbability = new_instancemethod(_openbabel.OBConformerSearch_SetCrossoverProbability, None, OBConformerSearch) OBConformerSearch.GetNicheMating = new_instancemethod(_openbabel.OBConformerSearch_GetNicheMating, None, OBConformerSearch) OBConformerSearch.SetNicheMating = new_instancemethod(_openbabel.OBConformerSearch_SetNicheMating, None, OBConformerSearch) OBConformerSearch.SetLocalOptRate = new_instancemethod(_openbabel.OBConformerSearch_SetLocalOptRate, None, OBConformerSearch) OBConformerSearch_swigregister = _openbabel.OBConformerSearch_swigregister OBConformerSearch_swigregister(OBConformerSearch) class OBAlign(object): thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag') __repr__ = _swig_repr def __init__(self, *args): _openbabel.OBAlign_swiginit(self, _openbabel.new_OBAlign(*args)) Kabsch = _openbabel.OBAlign_Kabsch QCP = _openbabel.OBAlign_QCP __swig_destroy__ = _openbabel.delete_OBAlign OBAlign.SetRef = new_instancemethod(_openbabel.OBAlign_SetRef, None, OBAlign) OBAlign.SetTarget = new_instancemethod(_openbabel.OBAlign_SetTarget, None, OBAlign) OBAlign.SetRefMol = new_instancemethod(_openbabel.OBAlign_SetRefMol, None, OBAlign) OBAlign.SetTargetMol = new_instancemethod(_openbabel.OBAlign_SetTargetMol, None, OBAlign) OBAlign.Align = new_instancemethod(_openbabel.OBAlign_Align, None, OBAlign) OBAlign.SetMethod = new_instancemethod(_openbabel.OBAlign_SetMethod, None, OBAlign) OBAlign.GetRMSD = new_instancemethod(_openbabel.OBAlign_GetRMSD, None, OBAlign) OBAlign.GetRotMatrix = new_instancemethod(_openbabel.OBAlign_GetRotMatrix, None, OBAlign) OBAlign.GetAlignment = new_instancemethod(_openbabel.OBAlign_GetAlignment, None, OBAlign) OBAlign.UpdateCoords = new_instancemethod(_openbabel.OBAlign_UpdateCoords, None, OBAlign) OBAlign_swigregister = _openbabel.OBAlign_swigregister OBAlign_swigregister(OBAlign) class _OBMolAtomIter(object): thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag') __repr__ = _swig_repr def __init__(self, *args): _openbabel._OBMolAtomIter_swiginit(self, _openbabel.new__OBMolAtomIter(*args)) __swig_destroy__ = _openbabel.delete__OBMolAtomIter def __nonzero__(self): return _openbabel._OBMolAtomIter___nonzero__(self) __bool__ = __nonzero__ _OBMolAtomIter.inc = new_instancemethod(_openbabel._OBMolAtomIter_inc, None, _OBMolAtomIter) _OBMolAtomIter.__ref__ = new_instancemethod(_openbabel._OBMolAtomIter___ref__, None, _OBMolAtomIter) _OBMolAtomIter_swigregister = _openbabel._OBMolAtomIter_swigregister _OBMolAtomIter_swigregister(_OBMolAtomIter) class _OBMolAtomDFSIter(object): thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag') __repr__ = _swig_repr def __init__(self, *args): _openbabel._OBMolAtomDFSIter_swiginit(self, _openbabel.new__OBMolAtomDFSIter(*args)) __swig_destroy__ = _openbabel.delete__OBMolAtomDFSIter def __nonzero__(self): return _openbabel._OBMolAtomDFSIter___nonzero__(self) __bool__ = __nonzero__ _OBMolAtomDFSIter.inc = new_instancemethod(_openbabel._OBMolAtomDFSIter_inc, None, _OBMolAtomDFSIter) _OBMolAtomDFSIter.__ref__ = new_instancemethod(_openbabel._OBMolAtomDFSIter___ref__, None, _OBMolAtomDFSIter) _OBMolAtomDFSIter.next = new_instancemethod(_openbabel._OBMolAtomDFSIter_next, None, _OBMolAtomDFSIter) _OBMolAtomDFSIter_swigregister = _openbabel._OBMolAtomDFSIter_swigregister _OBMolAtomDFSIter_swigregister(_OBMolAtomDFSIter) class _OBMolAtomBFSIter(object): thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag') __repr__ = _swig_repr def __init__(self, *args): _openbabel._OBMolAtomBFSIter_swiginit(self, _openbabel.new__OBMolAtomBFSIter(*args)) __swig_destroy__ = _openbabel.delete__OBMolAtomBFSIter def __nonzero__(self): return _openbabel._OBMolAtomBFSIter___nonzero__(self) __bool__ = __nonzero__ _OBMolAtomBFSIter.inc = new_instancemethod(_openbabel._OBMolAtomBFSIter_inc, None, _OBMolAtomBFSIter) _OBMolAtomBFSIter.__ref__ = new_instancemethod(_openbabel._OBMolAtomBFSIter___ref__, None, _OBMolAtomBFSIter) _OBMolAtomBFSIter.CurrentDepth = new_instancemethod(_openbabel._OBMolAtomBFSIter_CurrentDepth, None, _OBMolAtomBFSIter) _OBMolAtomBFSIter_swigregister = _openbabel._OBMolAtomBFSIter_swigregister _OBMolAtomBFSIter_swigregister(_OBMolAtomBFSIter) class OBMolBondBFSIter(object): thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag') __repr__ = _swig_repr def __init__(self, *args): _openbabel.OBMolBondBFSIter_swiginit(self, _openbabel.new_OBMolBondBFSIter(*args)) __swig_destroy__ = _openbabel.delete_OBMolBondBFSIter def __nonzero__(self): return _openbabel.OBMolBondBFSIter___nonzero__(self) __bool__ = __nonzero__ OBMolBondBFSIter.inc = new_instancemethod(_openbabel.OBMolBondBFSIter_inc, None, OBMolBondBFSIter) OBMolBondBFSIter.__ref__ = new_instancemethod(_openbabel.OBMolBondBFSIter___ref__, None, OBMolBondBFSIter) OBMolBondBFSIter.CurrentDepth = new_instancemethod(_openbabel.OBMolBondBFSIter_CurrentDepth, None, OBMolBondBFSIter) OBMolBondBFSIter_swigregister = _openbabel.OBMolBondBFSIter_swigregister OBMolBondBFSIter_swigregister(OBMolBondBFSIter) class _OBMolBondIter(object): thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag') __repr__ = _swig_repr def __init__(self, *args): _openbabel._OBMolBondIter_swiginit(self, _openbabel.new__OBMolBondIter(*args)) __swig_destroy__ = _openbabel.delete__OBMolBondIter def __nonzero__(self): return _openbabel._OBMolBondIter___nonzero__(self) __bool__ = __nonzero__ _OBMolBondIter.inc = new_instancemethod(_openbabel._OBMolBondIter_inc, None, _OBMolBondIter) _OBMolBondIter.__ref__ = new_instancemethod(_openbabel._OBMolBondIter___ref__, None, _OBMolBondIter) _OBMolBondIter_swigregister = _openbabel._OBMolBondIter_swigregister _OBMolBondIter_swigregister(_OBMolBondIter) class _OBAtomAtomIter(object): thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag') __repr__ = _swig_repr def __init__(self, *args): _openbabel._OBAtomAtomIter_swiginit(self, _openbabel.new__OBAtomAtomIter(*args)) __swig_destroy__ = _openbabel.delete__OBAtomAtomIter def __nonzero__(self): return _openbabel._OBAtomAtomIter___nonzero__(self) __bool__ = __nonzero__ _OBAtomAtomIter.inc = new_instancemethod(_openbabel._OBAtomAtomIter_inc, None, _OBAtomAtomIter) _OBAtomAtomIter.__ref__ = new_instancemethod(_openbabel._OBAtomAtomIter___ref__, None, _OBAtomAtomIter) _OBAtomAtomIter_swigregister = _openbabel._OBAtomAtomIter_swigregister _OBAtomAtomIter_swigregister(_OBAtomAtomIter) class _OBAtomBondIter(object): thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag') __repr__ = _swig_repr def __init__(self, *args): _openbabel._OBAtomBondIter_swiginit(self, _openbabel.new__OBAtomBondIter(*args)) __swig_destroy__ = _openbabel.delete__OBAtomBondIter def __nonzero__(self): return _openbabel._OBAtomBondIter___nonzero__(self) __bool__ = __nonzero__ _OBAtomBondIter.inc = new_instancemethod(_openbabel._OBAtomBondIter_inc, None, _OBAtomBondIter) _OBAtomBondIter.__ref__ = new_instancemethod(_openbabel._OBAtomBondIter___ref__, None, _OBAtomBondIter) _OBAtomBondIter_swigregister = _openbabel._OBAtomBondIter_swigregister _OBAtomBondIter_swigregister(_OBAtomBondIter) class _OBResidueIter(object): thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag') __repr__ = _swig_repr def __init__(self, *args): _openbabel._OBResidueIter_swiginit(self, _openbabel.new__OBResidueIter(*args)) __swig_destroy__ = _openbabel.delete__OBResidueIter def __nonzero__(self): return _openbabel._OBResidueIter___nonzero__(self) __bool__ = __nonzero__ _OBResidueIter.inc = new_instancemethod(_openbabel._OBResidueIter_inc, None, _OBResidueIter) _OBResidueIter.__ref__ = new_instancemethod(_openbabel._OBResidueIter___ref__, None, _OBResidueIter) _OBResidueIter_swigregister = _openbabel._OBResidueIter_swigregister _OBResidueIter_swigregister(_OBResidueIter) class _OBResidueAtomIter(object): thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag') __repr__ = _swig_repr def __init__(self, *args): _openbabel._OBResidueAtomIter_swiginit(self, _openbabel.new__OBResidueAtomIter(*args)) __swig_destroy__ = _openbabel.delete__OBResidueAtomIter def __nonzero__(self): return _openbabel._OBResidueAtomIter___nonzero__(self) __bool__ = __nonzero__ _OBResidueAtomIter.inc = new_instancemethod(_openbabel._OBResidueAtomIter_inc, None, _OBResidueAtomIter) _OBResidueAtomIter.__ref__ = new_instancemethod(_openbabel._OBResidueAtomIter___ref__, None, _OBResidueAtomIter) _OBResidueAtomIter_swigregister = _openbabel._OBResidueAtomIter_swigregister _OBResidueAtomIter_swigregister(_OBResidueAtomIter) class _OBMolAngleIter(object): thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag') __repr__ = _swig_repr def __init__(self, *args): _openbabel._OBMolAngleIter_swiginit(self, _openbabel.new__OBMolAngleIter(*args)) __swig_destroy__ = _openbabel.delete__OBMolAngleIter def __nonzero__(self): return _openbabel._OBMolAngleIter___nonzero__(self) __bool__ = __nonzero__ _OBMolAngleIter.inc = new_instancemethod(_openbabel._OBMolAngleIter_inc, None, _OBMolAngleIter) _OBMolAngleIter.__ref__ = new_instancemethod(_openbabel._OBMolAngleIter___ref__, None, _OBMolAngleIter) _OBMolAngleIter_swigregister = _openbabel._OBMolAngleIter_swigregister _OBMolAngleIter_swigregister(_OBMolAngleIter) class _OBMolTorsionIter(object): thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag') __repr__ = _swig_repr def __init__(self, *args): _openbabel._OBMolTorsionIter_swiginit(self, _openbabel.new__OBMolTorsionIter(*args)) __swig_destroy__ = _openbabel.delete__OBMolTorsionIter def __nonzero__(self): return _openbabel._OBMolTorsionIter___nonzero__(self) __bool__ = __nonzero__ _OBMolTorsionIter.inc = new_instancemethod(_openbabel._OBMolTorsionIter_inc, None, _OBMolTorsionIter) _OBMolTorsionIter.__ref__ = new_instancemethod(_openbabel._OBMolTorsionIter___ref__, None, _OBMolTorsionIter) _OBMolTorsionIter_swigregister = _openbabel._OBMolTorsionIter_swigregister _OBMolTorsionIter_swigregister(_OBMolTorsionIter) class _OBMolPairIter(object): thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag') __repr__ = _swig_repr def __init__(self, *args): _openbabel._OBMolPairIter_swiginit(self, _openbabel.new__OBMolPairIter(*args)) __swig_destroy__ = _openbabel.delete__OBMolPairIter def __nonzero__(self): return _openbabel._OBMolPairIter___nonzero__(self) __bool__ = __nonzero__ _OBMolPairIter.inc = new_instancemethod(_openbabel._OBMolPairIter_inc, None, _OBMolPairIter) _OBMolPairIter.__ref__ = new_instancemethod(_openbabel._OBMolPairIter___ref__, None, _OBMolPairIter) _OBMolPairIter_swigregister = _openbabel._OBMolPairIter_swigregister _OBMolPairIter_swigregister(_OBMolPairIter) class _OBMolRingIter(object): thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag') __repr__ = _swig_repr def __init__(self, *args): _openbabel._OBMolRingIter_swiginit(self, _openbabel.new__OBMolRingIter(*args)) __swig_destroy__ = _openbabel.delete__OBMolRingIter def __nonzero__(self): return _openbabel._OBMolRingIter___nonzero__(self) __bool__ = __nonzero__ _OBMolRingIter.inc = new_instancemethod(_openbabel._OBMolRingIter_inc, None, _OBMolRingIter) _OBMolRingIter.__ref__ = new_instancemethod(_openbabel._OBMolRingIter___ref__, None, _OBMolRingIter) _OBMolRingIter_swigregister = _openbabel._OBMolRingIter_swigregister _OBMolRingIter_swigregister(_OBMolRingIter) class OBIter(object): OBiterator = None # This is defined by the subclasses def __init__(self, *params): self.iter = self.OBiterator(*params) self.finished = False if not self.iter.__bool__(): self.finished = True def __iter__(self): return self def next(self): if not self.finished: b = self.iter.__ref__() self.iter.inc() if not self.iter.__bool__(): # There is nothing left to iterate over self.finished = True return b else: raise StopIteration __next__ = next class OBIterWithDepth(OBIter): def next(self): if not self.finished: b = self.iter.__ref__() depth = self.iter.CurrentDepth() self.iter.inc() if not self.iter.__bool__(): # There is nothing left to iterate over self.finished = True return b, depth else: raise StopIteration __next__ = next class OBAtomAtomIter(OBIter): """Iterator over the atoms attached to an atom.""" OBiterator = _OBAtomAtomIter class OBAtomBondIter(OBIter): """Iterator over the bonds attached to an atom.""" OBiterator = _OBAtomBondIter class OBMolAngleIter(OBIter): """Iterator over the angles in a molecule.""" OBiterator = _OBMolAngleIter class OBMolAtomIter(OBIter): """Iterator over the atoms in a molecule.""" OBiterator = _OBMolAtomIter class OBMolAtomBFSIter(OBIterWithDepth): """Iterator over the atoms in a molecule in a breadth-first manner.""" OBiterator = _OBMolAtomBFSIter class OBMolAtomDFSIter(OBIter): """Iterator over the atoms in a molecule in a depth-first manner.""" OBiterator = _OBMolAtomDFSIter class OBMolBondIter(OBIter): """Iterator over the bonds in a molecule.""" OBiterator = _OBMolBondIter class OBMolPairIter(OBIter): """Iterator over pairs of atoms in a molecule.""" OBiterator = _OBMolPairIter class OBMolRingIter(OBIter): """Iterator over the rings in a molecule.""" OBiterator = _OBMolRingIter class OBMolTorsionIter(OBIter): """Iterator over the torsion angles in a molecule.""" OBiterator = _OBMolTorsionIter class OBResidueIter(OBIter): """Iterator over the residues in a molecule.""" OBiterator = _OBResidueIter class OBResidueAtomIter(OBIter): """Iterator over the atoms in a residue.""" OBiterator = _OBResidueAtomIter class doubleArray(object): thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag') __repr__ = _swig_repr def __init__(self, nelements): _openbabel.doubleArray_swiginit(self, _openbabel.new_doubleArray(nelements)) __swig_destroy__ = _openbabel.delete_doubleArray frompointer = staticmethod(_openbabel.doubleArray_frompointer) doubleArray.__getitem__ = new_instancemethod(_openbabel.doubleArray___getitem__, None, doubleArray) doubleArray.__setitem__ = new_instancemethod(_openbabel.doubleArray___setitem__, None, doubleArray) doubleArray.cast = new_instancemethod(_openbabel.doubleArray_cast, None, doubleArray) doubleArray_swigregister = _openbabel.doubleArray_swigregister doubleArray_swigregister(doubleArray) def doubleArray_frompointer(t): return _openbabel.doubleArray_frompointer(t) doubleArray_frompointer = _openbabel.doubleArray_frompointer def double_array(mylist): """Create a C array of doubles from a list.""" c = doubleArray(len(mylist)) for i,v in enumerate(mylist): c[i] = v return c obErrorLog = cvar.obErrorLog ttab = cvar.ttab atomtyper = cvar.atomtyper aromtyper = cvar.aromtyper def exception(*args): raise Exception("Use OBMol.CloneData instead. OBMol.SetData is only for use from C++.") OBMol.SetData = exception class OBTetraNonPlanarStereo(OBStereoBase): thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag') def __init__(self, *args, **kwargs): raise AttributeError("No constructor defined - class is abstract") __repr__ = _swig_repr __swig_destroy__ = _openbabel.delete_OBTetraNonPlanarStereo OBTetraNonPlanarStereo_swigregister = _openbabel.OBTetraNonPlanarStereo_swigregister OBTetraNonPlanarStereo_swigregister(OBTetraNonPlanarStereo) class OBTetraPlanarStereo(OBStereoBase): thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag') def __init__(self, *args, **kwargs): raise AttributeError("No constructor defined - class is abstract") __repr__ = _swig_repr __swig_destroy__ = _openbabel.delete_OBTetraPlanarStereo OBTetraPlanarStereo_swigregister = _openbabel.OBTetraPlanarStereo_swigregister OBTetraPlanarStereo_swigregister(OBTetraPlanarStereo) class OBTetrahedralStereo(OBTetraNonPlanarStereo): thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag') __repr__ = _swig_repr def __init__(self, mol): _openbabel.OBTetrahedralStereo_swiginit(self, _openbabel.new_OBTetrahedralStereo(mol)) __swig_destroy__ = _openbabel.delete_OBTetrahedralStereo OBTetrahedralStereo.IsValid = new_instancemethod(_openbabel.OBTetrahedralStereo_IsValid, None, OBTetrahedralStereo) OBTetrahedralStereo.__eq__ = new_instancemethod(_openbabel.OBTetrahedralStereo___eq__, None, OBTetrahedralStereo) OBTetrahedralStereo.__ne__ = new_instancemethod(_openbabel.OBTetrahedralStereo___ne__, None, OBTetrahedralStereo) OBTetrahedralStereo.SetConfig = new_instancemethod(_openbabel.OBTetrahedralStereo_SetConfig, None, OBTetrahedralStereo) OBTetrahedralStereo.GetConfig = new_instancemethod(_openbabel.OBTetrahedralStereo_GetConfig, None, OBTetrahedralStereo) OBTetrahedralStereo_swigregister = _openbabel.OBTetrahedralStereo_swigregister OBTetrahedralStereo_swigregister(OBTetrahedralStereo) class OBCisTransStereo(OBTetraPlanarStereo): thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag') __repr__ = _swig_repr def __init__(self, mol): _openbabel.OBCisTransStereo_swiginit(self, _openbabel.new_OBCisTransStereo(mol)) __swig_destroy__ = _openbabel.delete_OBCisTransStereo OBCisTransStereo.IsValid = new_instancemethod(_openbabel.OBCisTransStereo_IsValid, None, OBCisTransStereo) OBCisTransStereo.__eq__ = new_instancemethod(_openbabel.OBCisTransStereo___eq__, None, OBCisTransStereo) OBCisTransStereo.__ne__ = new_instancemethod(_openbabel.OBCisTransStereo___ne__, None, OBCisTransStereo) OBCisTransStereo.IsOnSameAtom = new_instancemethod(_openbabel.OBCisTransStereo_IsOnSameAtom, None, OBCisTransStereo) OBCisTransStereo.IsTrans = new_instancemethod(_openbabel.OBCisTransStereo_IsTrans, None, OBCisTransStereo) OBCisTransStereo.IsCis = new_instancemethod(_openbabel.OBCisTransStereo_IsCis, None, OBCisTransStereo) OBCisTransStereo.GetTransRef = new_instancemethod(_openbabel.OBCisTransStereo_GetTransRef, None, OBCisTransStereo) OBCisTransStereo.GetCisRef = new_instancemethod(_openbabel.OBCisTransStereo_GetCisRef, None, OBCisTransStereo) OBCisTransStereo.SetConfig = new_instancemethod(_openbabel.OBCisTransStereo_SetConfig, None, OBCisTransStereo) OBCisTransStereo.GetConfig = new_instancemethod(_openbabel.OBCisTransStereo_GetConfig, None, OBCisTransStereo) OBCisTransStereo_swigregister = _openbabel.OBCisTransStereo_swigregister OBCisTransStereo_swigregister(OBCisTransStereo) class OBSquarePlanarStereo(OBTetraPlanarStereo): thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag') __repr__ = _swig_repr def __init__(self, mol): _openbabel.OBSquarePlanarStereo_swiginit(self, _openbabel.new_OBSquarePlanarStereo(mol)) __swig_destroy__ = _openbabel.delete_OBSquarePlanarStereo OBSquarePlanarStereo.IsValid = new_instancemethod(_openbabel.OBSquarePlanarStereo_IsValid, None, OBSquarePlanarStereo) OBSquarePlanarStereo.__eq__ = new_instancemethod(_openbabel.OBSquarePlanarStereo___eq__, None, OBSquarePlanarStereo) OBSquarePlanarStereo.__ne__ = new_instancemethod(_openbabel.OBSquarePlanarStereo___ne__, None, OBSquarePlanarStereo) OBSquarePlanarStereo.IsTrans = new_instancemethod(_openbabel.OBSquarePlanarStereo_IsTrans, None, OBSquarePlanarStereo) OBSquarePlanarStereo.IsCis = new_instancemethod(_openbabel.OBSquarePlanarStereo_IsCis, None, OBSquarePlanarStereo) OBSquarePlanarStereo.GetTransRef = new_instancemethod(_openbabel.OBSquarePlanarStereo_GetTransRef, None, OBSquarePlanarStereo) OBSquarePlanarStereo.GetCisRefs = new_instancemethod(_openbabel.OBSquarePlanarStereo_GetCisRefs, None, OBSquarePlanarStereo) OBSquarePlanarStereo.SetConfig = new_instancemethod(_openbabel.OBSquarePlanarStereo_SetConfig, None, OBSquarePlanarStereo) OBSquarePlanarStereo.GetConfig = new_instancemethod(_openbabel.OBSquarePlanarStereo_GetConfig, None, OBSquarePlanarStereo) OBSquarePlanarStereo_swigregister = _openbabel.OBSquarePlanarStereo_swigregister OBSquarePlanarStereo_swigregister(OBSquarePlanarStereo) class OBTetrahedralConfig(object): thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag') __repr__ = _swig_repr center = _swig_property(_openbabel.OBTetrahedralConfig_center_get, _openbabel.OBTetrahedralConfig_center_set) from_or_towards = _swig_property(_openbabel.OBTetrahedralConfig_from_or_towards_get, _openbabel.OBTetrahedralConfig_from_or_towards_set) refs = _swig_property(_openbabel.OBTetrahedralConfig_refs_get, _openbabel.OBTetrahedralConfig_refs_set) winding = _swig_property(_openbabel.OBTetrahedralConfig_winding_get, _openbabel.OBTetrahedralConfig_winding_set) view = _swig_property(_openbabel.OBTetrahedralConfig_view_get, _openbabel.OBTetrahedralConfig_view_set) specified = _swig_property(_openbabel.OBTetrahedralConfig_specified_get, _openbabel.OBTetrahedralConfig_specified_set) def __init__(self): _openbabel.OBTetrahedralConfig_swiginit(self, _openbabel.new_OBTetrahedralConfig()) __swig_destroy__ = _openbabel.delete_OBTetrahedralConfig OBTetrahedralConfig.__eq__ = new_instancemethod(_openbabel.OBTetrahedralConfig___eq__, None, OBTetrahedralConfig) OBTetrahedralConfig.__ne__ = new_instancemethod(_openbabel.OBTetrahedralConfig___ne__, None, OBTetrahedralConfig) OBTetrahedralConfig_swigregister = _openbabel.OBTetrahedralConfig_swigregister OBTetrahedralConfig_swigregister(OBTetrahedralConfig) class OBCisTransConfig(object): thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag') __repr__ = _swig_repr begin = _swig_property(_openbabel.OBCisTransConfig_begin_get, _openbabel.OBCisTransConfig_begin_set) end = _swig_property(_openbabel.OBCisTransConfig_end_get, _openbabel.OBCisTransConfig_end_set) refs = _swig_property(_openbabel.OBCisTransConfig_refs_get, _openbabel.OBCisTransConfig_refs_set) shape = _swig_property(_openbabel.OBCisTransConfig_shape_get, _openbabel.OBCisTransConfig_shape_set) specified = _swig_property(_openbabel.OBCisTransConfig_specified_get, _openbabel.OBCisTransConfig_specified_set) def __init__(self): _openbabel.OBCisTransConfig_swiginit(self, _openbabel.new_OBCisTransConfig()) __swig_destroy__ = _openbabel.delete_OBCisTransConfig OBCisTransConfig.__eq__ = new_instancemethod(_openbabel.OBCisTransConfig___eq__, None, OBCisTransConfig) OBCisTransConfig.__ne__ = new_instancemethod(_openbabel.OBCisTransConfig___ne__, None, OBCisTransConfig) OBCisTransConfig_swigregister = _openbabel.OBCisTransConfig_swigregister OBCisTransConfig_swigregister(OBCisTransConfig) class OBSquarePlanarConfig(object): thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag') __repr__ = _swig_repr center = _swig_property(_openbabel.OBSquarePlanarConfig_center_get, _openbabel.OBSquarePlanarConfig_center_set) refs = _swig_property(_openbabel.OBSquarePlanarConfig_refs_get, _openbabel.OBSquarePlanarConfig_refs_set) shape = _swig_property(_openbabel.OBSquarePlanarConfig_shape_get, _openbabel.OBSquarePlanarConfig_shape_set) specified = _swig_property(_openbabel.OBSquarePlanarConfig_specified_get, _openbabel.OBSquarePlanarConfig_specified_set) def __init__(self): _openbabel.OBSquarePlanarConfig_swiginit(self, _openbabel.new_OBSquarePlanarConfig()) __swig_destroy__ = _openbabel.delete_OBSquarePlanarConfig OBSquarePlanarConfig.__eq__ = new_instancemethod(_openbabel.OBSquarePlanarConfig___eq__, None, OBSquarePlanarConfig) OBSquarePlanarConfig.__ne__ = new_instancemethod(_openbabel.OBSquarePlanarConfig___ne__, None, OBSquarePlanarConfig) OBSquarePlanarConfig_swigregister = _openbabel.OBSquarePlanarConfig_swigregister OBSquarePlanarConfig_swigregister(OBSquarePlanarConfig)