OEAbsCanonicalConfTest
class OEAbsCanonicalConfTest : public OEConfTestBase
This class represents OEAbsCanonicalConfTest.
This implementation of OEConfTestBase combines subsequent connection tables into a multi-conformer molecule if they have the same canonical SMILES, that is, absolute (nonisomeric) graph.
The following methods are publicly inherited from OEConfTestBase:
CombineMols
CombineMols(m1: OEMol, m2: Union[OEGraphMol,OEMol,OEQMol]) -> bool
CompareMols
CompareMols(m1: Union[OEGraphMol,OEMol,OEQMol],
m2: Union[OEGraphMol,OEMol,OEQMol]) -> bool
Returns whether the two OEMolBase object have
the same canonical SMILES. Before the
comparison all atom and bond stereo values of ‘m2’ are set to
OEAtomStereo_Undefined and
OEBondStereo_Undefined, respectively,
followed by canonical ordering of its atoms by
OECanonicalOrderAtoms
CreateCopy
CreateCopy() -> OEConfTestBase
Deep copy constructor that returns a copy of the object. The memory for the returned OEAbsCanonicalConfTest object is dynamically allocated and owned by the caller.