RDKit::MolStandardize::TautomerScoringFunctions Namespace Reference

Classes
struct	SubstructTerm

Functions
RDKIT_MOLSTANDARDIZE_EXPORT const std::vector< SubstructTerm > &	getDefaultTautomerScoreSubstructs ()
RDKIT_MOLSTANDARDIZE_EXPORT int	scoreRings (const ROMol &mol)
RDKIT_MOLSTANDARDIZE_EXPORT int	scoreSubstructs (const ROMol &mol, const std::vector< SubstructTerm > &terms=getDefaultTautomerScoreSubstructs())
	scoreSubstructs scores the molecule based on the substructure definitions
RDKIT_MOLSTANDARDIZE_EXPORT int	scoreHeteroHs (const ROMol &mol)
int	scoreTautomer (const ROMol &mol)

Variables
const std::string	tautomerScoringVersion = "1.0.0"

Function Documentation

getDefaultTautomerScoreSubstructs()

RDKIT_MOLSTANDARDIZE_EXPORT const std::vector< SubstructTerm > & RDKit::MolStandardize::TautomerScoringFunctions::getDefaultTautomerScoreSubstructs

(

)

getDefaultTautomerSubstructs returns the SubstructTerms used in scoring tautomer forms. See SubstructTerm for details.

scoreHeteroHs()

RDKIT_MOLSTANDARDIZE_EXPORT int RDKit::MolStandardize::TautomerScoringFunctions::scoreHeteroHs

(

const ROMol &

mol

)

scoreHeteroHs score the molecules hydrogens This gives a negative penalty to hydrogens attached to S,P, Se and Te

Parameters

mol	Molecule to score

Returns

integer score for the molecule hetero hydrogens

References RDKIT_MOLSTANDARDIZE_EXPORT.

Referenced by scoreTautomer().

scoreRings()

RDKIT_MOLSTANDARDIZE_EXPORT int RDKit::MolStandardize::TautomerScoringFunctions::scoreRings

(

const ROMol &

mol

)

Score the rings of the current tautomer Aromatic rings score 100, all carbon aromatic rings score 250

Parameters

mol	Molcule to score

Returns

integer score for the molecule's rings

References RDKIT_MOLSTANDARDIZE_EXPORT.

Referenced by scoreTautomer().

scoreSubstructs()

RDKIT_MOLSTANDARDIZE_EXPORT int RDKit::MolStandardize::TautomerScoringFunctions::scoreSubstructs	(	const ROMol &	mol,
		const std::vector< SubstructTerm > &	terms = getDefaultTautomerScoreSubstructs() )

scoreSubstructs scores the molecule based on the substructure definitions

Parameters

mol	Molecule to score
terms	Substruct Terms used for scoring this particular tautomer form

Returns

integer score for the molecule's substructure terms

References RDKIT_MOLSTANDARDIZE_EXPORT.

Referenced by scoreTautomer().

scoreTautomer()

int RDKit::MolStandardize::TautomerScoringFunctions::scoreTautomer ( const ROMol & mol )

inline

Definition at line 89 of file MolStandardize/Tautomer.h.

References scoreHeteroHs(), scoreRings(), and scoreSubstructs().

Referenced by RDKit::MolStandardize::TautomerEnumerator::canonicalize(), RDKit::MolStandardize::TautomerEnumerator::canonicalizeInPlace(), RDKit::MolStandardize::TautomerEnumerator::pickCanonical(), and RDKit::MolStandardize::TautomerEnumerator::pickCanonical().

Variable Documentation

tautomerScoringVersion

const std::string RDKit::MolStandardize::TautomerScoringFunctions::tautomerScoringVersion = "1.0.0"

Definition at line 36 of file MolStandardize/Tautomer.h.