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.