13 #ifndef RDKIT_TAUTOMERQUERY_H
14 #define RDKIT_TAUTOMERQUERY_H
29 const std::vector<ROMOL_SPTR> d_tautomers;
31 const ROMol *
const d_templateMolecule;
33 const std::vector<size_t> d_modifiedAtoms;
34 const std::vector<size_t> d_modifiedBonds;
37 const ROMol *
const templateMolecule,
38 const std::vector<size_t> &modifiedAtoms,
39 const std::vector<size_t> &modifiedBonds);
42 bool matchTautomer(
const ROMol &mol,
const ROMol &tautomer,
43 const std::vector<unsigned int> &match,
50 const ROMol &molecule,
51 const std::string &tautomerTransformFile = std::string());
57 std::vector<ROMOL_SPTR> *matchingTautomers =
nullptr)
const;
68 unsigned int fpSize = 2048U);
75 const std::vector<ROMOL_SPTR>
getTautomers()
const {
return d_tautomers; }
83 friend class TautomerQueryMatcher;
Defines the primary molecule class ROMol as well as associated typedefs.
a class for bit vectors that are densely occupied
ExplicitBitVect * patternFingerprintTemplate(unsigned int fpSize=2048U)
static TautomerQuery * fromMol(const ROMol &molecule, const std::string &tautomerTransformFile=std::string())
bool isSubstructOf(const ROMol &mol, const SubstructMatchParameters ¶ms=SubstructMatchParameters())
std::vector< MatchVectType > substructOf(const ROMol &mol, const SubstructMatchParameters ¶ms=SubstructMatchParameters(), std::vector< ROMOL_SPTR > *matchingTautomers=nullptr) const
const ROMol & getTemplateMolecule() const
static ExplicitBitVect * patternFingerprintTarget(const ROMol &target, unsigned int fpSize=2048U)
const std::vector< ROMOL_SPTR > getTautomers() const
const std::vector< size_t > getModifiedBonds() const
const std::vector< size_t > getModifiedAtoms() const
#define RDKIT_TAUTOMERQUERY_EXPORT
RDKIT_SUBSTRUCTMATCH_EXPORT std::vector< MatchVectType > SubstructMatch(const ROMol &mol, const ROMol &query, const SubstructMatchParameters ¶ms=SubstructMatchParameters())
Find a substructure match for a query in a molecule.