15#include "../RDKitBase.h"
41 bool MatchValences =
false;
42 bool MatchChiralTag =
false;
43 bool MatchFormalCharge =
false;
44 bool RingMatchesRingOnly =
false;
45 bool CompleteRingsOnly =
false;
46 bool MatchIsotope =
false;
47 double MaxDistance = -1.0;
51 bool RingMatchesRingOnly =
false;
52 bool CompleteRingsOnly =
false;
53 bool MatchFusedRings =
false;
54 bool MatchFusedRingsStrict =
false;
55 bool MatchStereo =
false;
59 const std::uint32_t
c1[],
const std::uint32_t
c2[],
const ROMol&
mol1,
123 unsigned NumAtoms{0};
124 unsigned NumBonds{0};
125 unsigned SeedProcessed{0};
139 bool MaximizeBonds =
true;
140 double Threshold = 1.0;
141 unsigned Timeout = -1;
142 bool Verbose =
false;
147 void* CompareFunctionsUserData =
nullptr;
150 void* ProgressCallbackUserData =
nullptr;
153 std::string InitialSeed =
"";
161 unsigned NumAtoms{0};
162 unsigned NumBonds{0};
164 bool Canceled{
false};
182 const std::vector<ROMOL_SPTR>& mols,
bool maximizeBonds,
double threshold,
188 double threshold = 1.0,
unsigned timeout = 3600,
bool verbose =
false,
#define RDKIT_FMCS_EXPORT
bool(* MCSAtomCompareFunction)(const MCSAtomCompareParameters &p, const ROMol &mol1, unsigned int atom1, const ROMol &mol2, unsigned int atom2, void *userData)
RDKIT_FMCS_EXPORT MCSResult findMCS_P(const std::vector< ROMOL_SPTR > &mols, const char *params_json)
RDKIT_FMCS_EXPORT bool MCSAtomCompareAnyHeavyAtom(const MCSAtomCompareParameters &p, const ROMol &mol1, unsigned int atom1, const ROMol &mol2, unsigned int atom2, void *userData)
@ AtomCompareAnyHeavyAtom
bool rdvalue_is(const RDValue_cast_t)
RDKIT_FMCS_EXPORT bool MCSAtomCompareElements(const MCSAtomCompareParameters &p, const ROMol &mol1, unsigned int atom1, const ROMol &mol2, unsigned int atom2, void *userData)
RDKIT_FMCS_EXPORT bool checkAtomDistance(const MCSAtomCompareParameters &p, const ROMol &mol1, unsigned int atom1, const ROMol &mol2, unsigned int atom2)
RDKIT_FMCS_EXPORT bool checkBondStereo(const MCSBondCompareParameters &p, const ROMol &mol1, unsigned int bond1, const ROMol &mol2, unsigned int bond2)
RDKIT_FMCS_EXPORT void parseMCSParametersJSON(const char *json, MCSParameters *params)
RDKIT_FMCS_EXPORT bool MCSBondCompareAny(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=nullptr)
RDKIT_FMCS_EXPORT bool MCSAtomCompareAny(const MCSAtomCompareParameters &p, const ROMol &mol1, unsigned int atom1, const ROMol &mol2, unsigned int atom2, void *userData)
RDKIT_FMCS_EXPORT bool MCSBondCompareOrder(const MCSBondCompareParameters &p, const ROMol &mol1, unsigned int bond1, const ROMol &mol2, unsigned int bond2, void *userData)
RDKIT_FMCS_EXPORT bool checkAtomRingMatch(const MCSAtomCompareParameters &p, const ROMol &mol1, unsigned int atom1, const ROMol &mol2, unsigned int atom2)
RDKIT_FMCS_EXPORT bool checkAtomCharge(const MCSAtomCompareParameters &p, const ROMol &mol1, unsigned int atom1, const ROMol &mol2, unsigned int atom2)
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 checkBondRingMatch(const MCSBondCompareParameters &p, const ROMol &mol1, unsigned int bond1, const ROMol &mol2, unsigned int bond2, void *v_ringMatchMatrixSet)
boost::shared_ptr< ROMol > ROMOL_SPTR
bool(* MCSBondCompareFunction)(const MCSBondCompareParameters &p, const ROMol &mol1, unsigned int bond1, const ROMol &mol2, unsigned int bond2, void *userData)
RDKIT_FMCS_EXPORT bool checkAtomChirality(const MCSAtomCompareParameters &p, const ROMol &mol1, unsigned int atom1, const ROMol &mol2, unsigned int atom2)
bool(* MCSProgressCallback)(const MCSProgressData &stat, const MCSParameters ¶ms, void *userData)
RDKIT_FMCS_EXPORT bool MCSProgressCallbackTimeout(const MCSProgressData &stat, const MCSParameters ¶ms, void *userData)
bool(* MCSFinalMatchCheckFunction)(const std::uint32_t c1[], const std::uint32_t c2[], const ROMol &mol1, const FMCS::Graph &query, const ROMol &mol2, const FMCS::Graph &target, const MCSParameters *p)
RDKIT_FMCS_EXPORT bool MCSBondCompareOrderExact(const MCSBondCompareParameters &p, const ROMol &mol1, unsigned int bond1, const ROMol &mol2, unsigned int bond2, void *userData)
void setMCSBondTyperFromEnum(BondComparator bondComp)
void setMCSBondTyperFromConstChar(const char *bondComp)
void setMCSAtomTyperFromConstChar(const char *atomComp)
void setMCSAtomTyperFromEnum(AtomComparator atomComp)
MCSAtomCompareParameters AtomCompareParameters
MCSBondCompareParameters BondCompareParameters