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RDKit
Open-source cheminformatics and machine learning.
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15 #include "../RDKitBase.h"
22 bool MatchValences =
false;
23 bool MatchChiralTag =
false;
24 bool MatchFormalCharge =
false;
25 bool RingMatchesRingOnly =
false;
29 bool RingMatchesRingOnly =
false;
30 bool CompleteRingsOnly =
false;
31 bool MatchFusedRings =
false;
32 bool MatchFusedRingsStrict =
false;
33 bool MatchStereo =
false;
37 const short unsigned c1[],
const short unsigned c2[],
const ROMol& mol1,
41 const ROMol& mol1,
unsigned int atom1,
42 const ROMol& mol2,
unsigned int atom2,
45 const ROMol& mol1,
unsigned int bond1,
46 const ROMol& mol2,
unsigned int bond2,
51 const ROMol& mol1,
unsigned int atom1,
52 const ROMol& mol2,
unsigned int atom2,
55 const ROMol& mol1,
unsigned int atom1,
56 const ROMol& mol2,
unsigned int atom2,
61 const ROMol& mol2,
unsigned int atom2,
void* userData);
64 const ROMol& mol2,
unsigned int atom2,
void* userData);
67 const ROMol& mol1,
unsigned int bond1,
68 const ROMol& mol2,
unsigned int bond2,
72 const ROMol& mol2,
unsigned int bond2,
76 const ROMol& mol2,
unsigned int bond2,
void* userData);
95 bool MaximizeBonds =
true;
96 double Threshold = 1.0;
97 unsigned Timeout = -1;
103 void* CompareFunctionsUserData =
nullptr;
106 void* ProgressCallbackUserData =
nullptr;
109 std::string InitialSeed =
"";
119 MCSResult() : NumAtoms(0), NumBonds(0), Canceled(false) {}
124 MCSParameters* params);
127 const MCSParameters* params = 0);
129 const char* params_json);
148 findMCS(
const std::vector<ROMOL_SPTR>& mols,
bool maximizeBonds,
149 double threshold,
unsigned timeout,
bool verbose,
150 bool matchValences,
bool ringMatchesRingOnly,
151 bool completeRingsOnly,
bool matchChiralTag,
156 findMCS(
const std::vector<ROMOL_SPTR>& mols,
bool maximizeBonds,
157 double threshold = 1.0,
unsigned timeout = 3600,
bool verbose =
false,
158 bool matchValences =
false,
bool ringMatchesRingOnly =
false,
159 bool completeRingsOnly =
false,
bool matchChiralTag =
false,
RDKIT_FMCS_EXPORT bool MCSBondCompareOrder(const MCSBondCompareParameters &p, const ROMol &mol1, unsigned int bond1, const ROMol &mol2, unsigned int bond2, void *userData)
MCSAtomCompareParameters AtomCompareParameters
RDKIT_FMCS_EXPORT bool MCSProgressCallbackTimeout(const MCSProgressData &stat, const MCSParameters ¶ms, void *userData)
RDKIT_FMCS_EXPORT void parseMCSParametersJSON(const char *json, MCSParameters *params)
bool(* MCSAtomCompareFunction)(const MCSAtomCompareParameters &p, const ROMol &mol1, unsigned int atom1, const ROMol &mol2, unsigned int atom2, void *userData)
RDKIT_FMCS_EXPORT bool MCSAtomCompareIsotopes(const MCSAtomCompareParameters &p, const ROMol &mol1, unsigned int atom1, const ROMol &mol2, unsigned int atom2, void *userData)
RDKIT_FMCS_EXPORT bool MCSAtomCompareAnyHeavyAtom(const MCSAtomCompareParameters &p, const ROMol &mol1, unsigned int atom1, const ROMol &mol2, unsigned int atom2, void *userData)
bool(* MCSBondCompareFunction)(const MCSBondCompareParameters &p, const ROMol &mol1, unsigned int bond1, const ROMol &mol2, unsigned int bond2, void *userData)
MCSBondCompareParameters BondCompareParameters
RDKIT_FMCS_EXPORT bool MCSBondCompareAny(const MCSBondCompareParameters &p, const ROMol &mol1, unsigned int bond1, const ROMol &mol2, unsigned int bond2, void *userData)
bool(* MCSProgressCallback)(const MCSProgressData &stat, const MCSParameters ¶ms, void *userData)
RDKIT_FMCS_EXPORT bool MCSAtomCompareElements(const MCSAtomCompareParameters &p, const ROMol &mol1, unsigned int atom1, const ROMol &mol2, unsigned int atom2, void *userData)
#define RDKIT_FMCS_EXPORT
RDKIT_FMCS_EXPORT bool MCSAtomCompareAny(const MCSAtomCompareParameters &p, const ROMol &mol1, unsigned int atom1, const ROMol &mol2, unsigned int atom2, void *userData)
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)
RDKIT_FMCS_EXPORT MCSResult findMCS_P(const std::vector< ROMOL_SPTR > &mols, const char *params_json)
@ AtomCompareAnyHeavyAtom
RDKIT_FMCS_EXPORT bool MCSBondCompareOrderExact(const MCSBondCompareParameters &p, const ROMol &mol1, unsigned int bond1, const ROMol &mol2, unsigned int bond2, void *userData)
RDKIT_FMCS_EXPORT MCSResult findMCS(const std::vector< ROMOL_SPTR > &mols, const MCSParameters *params=0)