Tautomer.h File Reference

#include <RDGeneral/export.h>
#include <boost/function.hpp>
#include <string>
#include <utility>
#include <iterator>
#include <Catalogs/Catalog.h>
#include <GraphMol/MolStandardize/MolStandardize.h>
#include <GraphMol/MolStandardize/TautomerCatalog/TautomerCatalogEntry.h>
#include <GraphMol/MolStandardize/TautomerCatalog/TautomerCatalogParams.h>
#include <GraphMol/SmilesParse/SmilesWrite.h>
#include <boost/dynamic_bitset.hpp>

Go to the source code of this file.

Classes
struct	RDKit::MolStandardize::TautomerScoringFunctions::SubstructTerm
class	RDKit::MolStandardize::Tautomer
class	RDKit::MolStandardize::TautomerEnumeratorResult
	Contains results of tautomer enumeration. More...
class	RDKit::MolStandardize::TautomerEnumeratorResult::const_iterator
class	RDKit::MolStandardize::TautomerEnumeratorCallback
class	RDKit::MolStandardize::TautomerEnumerator

Namespaces
namespace	RDKit
	Std stuff.
namespace	RDKit::MolStandardize
namespace	RDKit::MolStandardize::TautomerScoringFunctions

Typedefs
typedef RDCatalog::HierarchCatalog< TautomerCatalogEntry, TautomerCatalogParams, int >	RDKit::MolStandardize::TautomerCatalog
typedef std::map< std::string, Tautomer >	RDKit::MolStandardize::SmilesTautomerMap
typedef std::pair< std::string, Tautomer >	RDKit::MolStandardize::SmilesTautomerPair

Enumerations
enum class	RDKit::MolStandardize::TautomerEnumeratorStatus { RDKit::MolStandardize::Completed = 0 , RDKit::MolStandardize::MaxTautomersReached , RDKit::MolStandardize::MaxTransformsReached , RDKit::MolStandardize::Canceled }

Functions
RDKIT_MOLSTANDARDIZE_EXPORT const std::vector< SubstructTerm > &	RDKit::MolStandardize::TautomerScoringFunctions::getDefaultTautomerScoreSubstructs ()
RDKIT_MOLSTANDARDIZE_EXPORT int	RDKit::MolStandardize::TautomerScoringFunctions::scoreRings (const ROMol &mol)
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
RDKIT_MOLSTANDARDIZE_EXPORT int	RDKit::MolStandardize::TautomerScoringFunctions::scoreHeteroHs (const ROMol &mol)
int	RDKit::MolStandardize::TautomerScoringFunctions::scoreTautomer (const ROMol &mol)
TautomerEnumerator *	RDKit::MolStandardize::tautomerEnumeratorFromParams (const CleanupParameters &params)
TautomerEnumerator *	RDKit::MolStandardize::getV1TautomerEnumerator ()

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