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 CompareMols CreateCopy

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.