RDKit
Open-source cheminformatics and machine learning.
MolStandardize/Tautomer.h File Reference
#include <RDGeneral/export.h>
#include <boost/function.hpp>
#include <string>
#include <Catalogs/Catalog.h>
#include <GraphMol/MolStandardize/TautomerCatalog/TautomerCatalogEntry.h>
#include <GraphMol/MolStandardize/TautomerCatalog/TautomerCatalogParams.h>
#include <boost/dynamic_bitset.hpp>

Go to the source code of this file.

Classes

class  RDKit::MolStandardize::TautomerEnumerator
 

Namespaces

 RDKit
 Std stuff.
 
 RDKit::MolStandardize
 
 RDKit::MolStandardize::TautomerScoringFunctions
 

Typedefs

typedef RDCatalog::HierarchCatalog< TautomerCatalogEntry, TautomerCatalogParams, int > RDKit::MolStandardize::TautomerCatalog
 

Functions

RDKIT_MOLSTANDARDIZE_EXPORT int RDKit::MolStandardize::TautomerScoringFunctions::scoreRings (const ROMol &mol)
 
RDKIT_MOLSTANDARDIZE_EXPORT int RDKit::MolStandardize::TautomerScoringFunctions::scoreSubstructs (const ROMol &mol)
 
RDKIT_MOLSTANDARDIZE_EXPORT int RDKit::MolStandardize::TautomerScoringFunctions::scoreHeteroHs (const ROMol &mol)
 
int RDKit::MolStandardize::TautomerScoringFunctions::scoreTautomer (const ROMol &mol)
 

Variables

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