14 #include "../RDKitBase.h" 81 , CompareFunctionsUserData(0)
83 , ProgressCallbackUserData(0)
84 , FinalMatchChecker(0)
94 MCSResult() : NumAtoms(0), NumBonds(0), Canceled(false) {}
117 double threshold=1.0,
118 unsigned timeout=3600,
120 bool matchValences=
false,
121 bool ringMatchesRingOnly=
false,
122 bool completeRingsOnly=
false,
123 bool matchChiralTag=
false,
MCSFinalMatchCheckFunction FinalMatchChecker
bool MCSAtomCompareIsotopes(const MCSAtomCompareParameters &p, const ROMol &mol1, unsigned int atom1, const ROMol &mol2, unsigned int atom2, void *userData)
bool(* MCSAtomCompareFunction)(const MCSAtomCompareParameters &p, const ROMol &mol1, unsigned int atom1, const ROMol &mol2, unsigned int atom2, void *userData)
bool MCSAtomCompareElements(const MCSAtomCompareParameters &p, const ROMol &mol1, unsigned int atom1, const ROMol &mol2, unsigned int atom2, void *userData)
bool MCSBondCompareAny(const MCSBondCompareParameters &p, const ROMol &mol1, unsigned int bond1, const ROMol &mol2, unsigned int bond2, void *userData)
bool MCSAtomCompareAny(const MCSAtomCompareParameters &p, const ROMol &mol1, unsigned int atom1, const ROMol &mol2, unsigned int atom2, void *userData)
MCSBondCompareParameters()
ROMol is a molecule class that is intended to have a fixed topology.
MCSAtomCompareFunction AtomTyper
void * CompareFunctionsUserData
bool MCSBondCompareOrderExact(const MCSBondCompareParameters &p, const ROMol &mol1, unsigned int bond1, const ROMol &mol2, unsigned int bond2, void *userData)
MCSProgressCallback ProgressCallback
bool MCSBondCompareOrder(const MCSBondCompareParameters &p, const ROMol &mol1, unsigned int bond1, const ROMol &mol2, unsigned int bond2, void *userData)
void * ProgressCallbackUserData
MCSBondCompareFunction BondTyper
bool(* MCSFinalMatchCheckFunction)(const short unsigned c1[], const short unsigned c2[], const ROMol &mol1, const FMCS::Graph &query, const ROMol &mol2, const FMCS::Graph &target, const MCSParameters *p)
bool(* MCSProgressCallback)(const MCSProgressData &stat, const MCSParameters ¶ms, void *userData)
Includes a bunch of functionality for handling Atom and Bond queries.
bool MCSProgressCallbackTimeout(const MCSProgressData &stat, const MCSParameters ¶ms, void *userData)
MCSAtomCompareParameters()
MCSBondCompareParameters BondCompareParameters
void parseMCSParametersJSON(const char *json, MCSParameters *params)
MCSResult findMCS_P(const std::vector< ROMOL_SPTR > &mols, const char *params_json)
MCSResult findMCS(const std::vector< ROMOL_SPTR > &mols, const MCSParameters *params=0)
bool(* MCSBondCompareFunction)(const MCSBondCompareParameters &p, const ROMol &mol1, unsigned int bond1, const ROMol &mol2, unsigned int bond2, void *userData)
MCSAtomCompareParameters AtomCompareParameters