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RDKit
Open-source cheminformatics and machine learning.
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14 #include <boost/function.hpp>
19 #include <boost/dynamic_bitset.hpp>
25 namespace MolStandardize {
31 namespace TautomerScoringFunctions {
48 : dp_catalog(other.dp_catalog){};
50 if (
this == &other)
return *
this;
51 dp_catalog = other.dp_catalog;
76 const ROMol &mol, boost::dynamic_bitset<> *modifiedAtoms =
nullptr,
77 boost::dynamic_bitset<> *modifiedBonds =
nullptr)
const;
93 boost::function<
int(
const ROMol &mol)> scoreFunc =
110 boost::function<
int(
const ROMol &mol)> scoreFunc =
112 auto tautomers = enumerate(mol);
113 if (!tautomers.size()) {
115 <<
"no tautomers found, returning input molecule" << std::endl;
116 return new ROMol(mol);
118 return pickCanonical(tautomers, scoreFunc);
122 std::shared_ptr<TautomerCatalog> dp_catalog;
#define BOOST_LOG(__arg__)
RDKIT_MOLSTANDARDIZE_EXPORT int scoreHeteroHs(const ROMol &mol)
TautomerEnumerator(TautomerCatalog *tautCat)
TautomerEnumerator & operator=(const TautomerEnumerator &other)
TautomerEnumerator(const TautomerEnumerator &other)
TautomerEnumerator()=delete
int scoreTautomer(const ROMol &mol)
ROMol * canonicalize(const ROMol &mol, boost::function< int(const ROMol &mol)> scoreFunc=TautomerScoringFunctions::scoreTautomer) const
returns the canonical tautomer for a molecule
A Catalog with a hierarchical structure.
RDKIT_MOLSTANDARDIZE_EXPORT int scoreSubstructs(const ROMol &mol)
RDCatalog::HierarchCatalog< TautomerCatalogEntry, TautomerCatalogParams, int > TautomerCatalog
const std::string tautomerScoringVersion
std::vector< ROMOL_SPTR > enumerate(const ROMol &mol, boost::dynamic_bitset<> *modifiedAtoms=nullptr, boost::dynamic_bitset<> *modifiedBonds=nullptr) const
returns all tautomers for the input molecule
RDKIT_MOLSTANDARDIZE_EXPORT int scoreRings(const ROMol &mol)
RDKIT_RDGENERAL_EXPORT std::shared_ptr< boost::logging::rdLogger > rdWarningLog
#define RDKIT_MOLSTANDARDIZE_EXPORT
ROMol * pickCanonical(const std::vector< ROMOL_SPTR > &tautomers, boost::function< int(const ROMol &mol)> scoreFunc=TautomerScoringFunctions::scoreTautomer) const
returns the canonical tautomer from a set of possible tautomers