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 i.e. absolute (non-isomeric) 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.