|
typedef bool(* | RDKit::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) |
|
typedef bool(* | RDKit::MCSAtomCompareFunction) (const MCSAtomCompareParameters &p, const ROMol &mol1, unsigned int atom1, const ROMol &mol2, unsigned int atom2, void *userData) |
|
typedef bool(* | RDKit::MCSBondCompareFunction) (const MCSBondCompareParameters &p, const ROMol &mol1, unsigned int bond1, const ROMol &mol2, unsigned int bond2, void *userData) |
|
typedef bool(* | RDKit::MCSProgressCallback) (const MCSProgressData &stat, const MCSParameters ¶ms, void *userData) |
|
|
RDKIT_FMCS_EXPORT bool | RDKit::checkAtomRingMatch (const MCSAtomCompareParameters &p, const ROMol &mol1, unsigned int atom1, const ROMol &mol2, unsigned int atom2) |
|
RDKIT_FMCS_EXPORT bool | RDKit::checkAtomCharge (const MCSAtomCompareParameters &p, const ROMol &mol1, unsigned int atom1, const ROMol &mol2, unsigned int atom2) |
|
RDKIT_FMCS_EXPORT bool | RDKit::checkAtomChirality (const MCSAtomCompareParameters &p, const ROMol &mol1, unsigned int atom1, const ROMol &mol2, unsigned int atom2) |
|
RDKIT_FMCS_EXPORT bool | RDKit::checkAtomDistance (const MCSAtomCompareParameters &p, const ROMol &mol1, unsigned int atom1, const ROMol &mol2, unsigned int atom2) |
|
RDKIT_FMCS_EXPORT bool | RDKit::MCSAtomCompareAny (const MCSAtomCompareParameters &p, const ROMol &mol1, unsigned int atom1, const ROMol &mol2, unsigned int atom2, void *userData) |
|
RDKIT_FMCS_EXPORT bool | RDKit::MCSAtomCompareAnyHeavyAtom (const MCSAtomCompareParameters &p, const ROMol &mol1, unsigned int atom1, const ROMol &mol2, unsigned int atom2, void *userData) |
|
RDKIT_FMCS_EXPORT bool | RDKit::MCSAtomCompareElements (const MCSAtomCompareParameters &p, const ROMol &mol1, unsigned int atom1, const ROMol &mol2, unsigned int atom2, void *userData) |
|
RDKIT_FMCS_EXPORT bool | RDKit::MCSAtomCompareIsotopes (const MCSAtomCompareParameters &p, const ROMol &mol1, unsigned int atom1, const ROMol &mol2, unsigned int atom2, void *userData) |
|
RDKIT_FMCS_EXPORT bool | RDKit::checkBondStereo (const MCSBondCompareParameters &p, const ROMol &mol1, unsigned int bond1, const ROMol &mol2, unsigned int bond2) |
|
RDKIT_FMCS_EXPORT bool | RDKit::checkBondRingMatch (const MCSBondCompareParameters &p, const ROMol &mol1, unsigned int bond1, const ROMol &mol2, unsigned int bond2, void *v_ringMatchMatrixSet) |
|
RDKIT_FMCS_EXPORT bool | RDKit::MCSBondCompareAny (const MCSBondCompareParameters &p, const ROMol &mol1, unsigned int bond1, const ROMol &mol2, unsigned int bond2, void *userData) |
|
RDKIT_FMCS_EXPORT bool | RDKit::MCSBondCompareOrder (const MCSBondCompareParameters &p, const ROMol &mol1, unsigned int bond1, const ROMol &mol2, unsigned int bond2, void *userData) |
|
RDKIT_FMCS_EXPORT bool | RDKit::MCSBondCompareOrderExact (const MCSBondCompareParameters &p, const ROMol &mol1, unsigned int bond1, const ROMol &mol2, unsigned int bond2, void *userData) |
|
RDKIT_FMCS_EXPORT bool | RDKit::MCSProgressCallbackTimeout (const MCSProgressData &stat, const MCSParameters ¶ms, void *userData) |
|
RDKIT_FMCS_EXPORT void | RDKit::parseMCSParametersJSON (const char *json, MCSParameters *params) |
|
RDKIT_FMCS_EXPORT MCSResult | RDKit::findMCS (const std::vector< ROMOL_SPTR > &mols, const MCSParameters *params=nullptr) |
|
RDKIT_FMCS_EXPORT MCSResult | RDKit::findMCS_P (const std::vector< ROMOL_SPTR > &mols, const char *params_json) |
|
RDKIT_FMCS_EXPORT MCSResult | RDKit::findMCS (const std::vector< ROMOL_SPTR > &mols, bool maximizeBonds, double threshold, unsigned timeout, bool verbose, bool matchValences, bool ringMatchesRingOnly, bool completeRingsOnly, bool matchChiralTag, AtomComparator atomComp, BondComparator bondComp, RingComparator ringComp) |
|
RDKIT_FMCS_EXPORT MCSResult | RDKit::findMCS (const std::vector< ROMOL_SPTR > &mols, bool maximizeBonds, double threshold=1.0, unsigned timeout=3600, bool verbose=false, bool matchValences=false, bool ringMatchesRingOnly=false, bool completeRingsOnly=false, bool matchChiralTag=false, AtomComparator atomComp=AtomCompareElements, BondComparator bondComp=BondCompareOrder) |
|