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.