14 #include "../RDKitBase.h" 16 #ifndef RDKIT_WRAP_DECL 17 #define RDKIT_WRAP_DECL 30 : MatchValences(false), MatchChiralTag(false), MatchFormalCharge(false) {}
40 : RingMatchesRingOnly(false),
41 CompleteRingsOnly(false),
46 const short unsigned c1[],
const short unsigned c2[],
const ROMol& mol1,
50 const ROMol& mol1,
unsigned int atom1,
51 const ROMol& mol2,
unsigned int atom2,
54 const ROMol& mol1,
unsigned int bond1,
55 const ROMol& mol2,
unsigned int bond2,
60 const ROMol& mol1,
unsigned int atom1,
61 const ROMol& mol2,
unsigned int atom2,
68 unsigned int atom2,
void* userData);
73 unsigned int atom2,
void* userData);
76 const ROMol& mol1,
unsigned int bond1,
77 const ROMol& mol2,
unsigned int bond2,
81 const ROMol& mol2,
unsigned int bond2,
85 const ROMol& mol2,
unsigned int bond2,
void* userData);
119 : MaximizeBonds(true),
126 CompareFunctionsUserData(0),
128 ProgressCallbackUserData(0),
129 FinalMatchChecker(0),
140 MCSResult() : NumAtoms(0), NumBonds(0), Canceled(false) {}
149 const char* params_json);
162 double threshold = 1.0,
unsigned timeout = 3600,
163 bool verbose =
false,
bool matchValences =
false,
164 bool ringMatchesRingOnly =
false,
165 bool completeRingsOnly =
false,
bool matchChiralTag =
false,
RDKIT_WRAP_DECL bool MCSBondCompareAny(const MCSBondCompareParameters &p, const ROMol &mol1, unsigned int bond1, const ROMol &mol2, unsigned int bond2, void *userData)
MCSFinalMatchCheckFunction FinalMatchChecker
RDKIT_WRAP_DECL bool MCSBondCompareOrder(const MCSBondCompareParameters &p, const ROMol &mol1, unsigned int bond1, const ROMol &mol2, unsigned int bond2, void *userData)
bool(* MCSAtomCompareFunction)(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
MCSProgressCallback ProgressCallback
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)
bool MCSProgressCallbackTimeout(const MCSProgressData &stat, const MCSParameters ¶ms, void *userData)
RDKIT_WRAP_DECL bool MCSAtomCompareIsotopes(const MCSAtomCompareParameters &p, const ROMol &mol1, unsigned int atom1, const ROMol &mol2, unsigned int atom2, void *userData)
MCSAtomCompareParameters()
MCSBondCompareParameters BondCompareParameters
void parseMCSParametersJSON(const char *json, MCSParameters *params)
RDKIT_WRAP_DECL bool MCSAtomCompareElements(const MCSAtomCompareParameters &p, const ROMol &mol1, unsigned int atom1, const ROMol &mol2, unsigned int atom2, void *userData)
MCSResult findMCS_P(const std::vector< ROMOL_SPTR > &mols, const char *params_json)
RDKIT_WRAP_DECL bool MCSAtomCompareAny(const MCSAtomCompareParameters &p, const ROMol &mol1, unsigned int atom1, const ROMol &mol2, unsigned int atom2, void *userData)
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)
RDKIT_WRAP_DECL bool MCSBondCompareOrderExact(const MCSBondCompareParameters &p, const ROMol &mol1, unsigned int bond1, const ROMol &mol2, unsigned int bond2, void *userData)
MCSAtomCompareParameters AtomCompareParameters