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¶
bool CombineMols(OEMCMolBase &m1, OEMolBase &m2)
CompareMols¶
bool CompareMols(OEMolBase &m1, OEMolBase &m2) const :
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¶
OEConfTestBase *CreateCopy() const
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.
The returned copy should be deallocated using C++ delete operator in order to prevent a memory leak.