RDKit::MolStandardize::detail Namespace Reference

Functions
unsigned int	countSpecifiedStereo (const ROMol &mol)
	Number of explicitly specified stereo descriptors on a molecule.

Function Documentation

countSpecifiedStereo()

unsigned int RDKit::MolStandardize::detail::countSpecifiedStereo ( const ROMol & mol )

inline

Number of explicitly specified stereo descriptors on a molecule.

Used only to break score ties when picking the canonical tautomer, where a lexicographic comparison of SMILES would otherwise be systematically biased against stereochemistry.

Definition at line 149 of file MolStandardize/Tautomer.h.

References RDKit::ROMol::atoms(), RDKit::ROMol::bonds(), RDKit::Atom::CHI_UNSPECIFIED, and RDKit::Bond::STEREOANY.

Referenced by RDKit::MolStandardize::TautomerEnumerator::pickCanonical().