14 #include "../RDKitBase.h" 16 #ifndef RDKIT_WRAP_DECL 17 #define RDKIT_WRAP_DECL 38 : RingMatchesRingOnly(false),
39 CompleteRingsOnly(false),
44 const short unsigned c1[],
const short unsigned c2[],
const ROMol& mol1,
48 const ROMol& mol1,
unsigned int atom1,
49 const ROMol& mol2,
unsigned int atom2,
52 const ROMol& mol1,
unsigned int bond1,
53 const ROMol& mol2,
unsigned int bond2,
58 unsigned int atom1,
const ROMol& mol2,
59 unsigned int atom2,
void* userData);
62 const ROMol& mol1,
unsigned int atom1,
63 const ROMol& mol2,
unsigned int atom2,
66 const ROMol& mol1,
unsigned int atom1,
67 const ROMol& mol2,
unsigned int atom2,
71 unsigned int bond1,
const ROMol& mol2,
72 unsigned int bond2,
void* userData);
74 unsigned int bond1,
const ROMol& mol2,
78 const ROMol& mol1,
unsigned int bond1,
79 const ROMol& mol2,
unsigned int bond2,
114 : MaximizeBonds(true),
121 CompareFunctionsUserData(0),
123 ProgressCallbackUserData(0),
124 FinalMatchChecker(0),
135 MCSResult() : NumAtoms(0), NumBonds(0), Canceled(false) {}
144 const char* params_json);
157 double threshold = 1.0,
unsigned timeout = 3600,
158 bool verbose =
false,
bool matchValences =
false,
159 bool ringMatchesRingOnly =
false,
160 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)
Includes a bunch of functionality for handling Atom and Bond queries.
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