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RDKit
Open-source cheminformatics and machine learning.
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#include <RingMatchTableSet.h>
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RingMatchTableSet () | |
void | clear () |
bool | isQueryBondInRing (unsigned bi) const |
const std::vector< size_t > & | getQueryBondRings (unsigned bi) const |
bool | isTargetBondInRing (const ROMol *target, unsigned bi) const |
const std::vector< size_t > & | getTargetBondRings (const ROMol *target, unsigned bi) const |
bool | isEqual (const INT_VECT *r1, const INT_VECT *r2, const ROMol *mol2) const |
void | init (const ROMol *query) |
void | addTargetBondRingsIndeces (const ROMol *mol2) |
void | computeRingMatchTable (const ROMol *query, const ROMol *targetMolecule, const MCSParameters ¶meters) |
Definition at line 18 of file RingMatchTableSet.h.
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Definition at line 72 of file RingMatchTableSet.h.
Definition at line 136 of file RingMatchTableSet.h.
References RDKit::RingInfo::bondRings(), RDKit::ROMol::getNumBonds(), and RDKit::ROMol::getRingInfo().
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Definition at line 74 of file RingMatchTableSet.h.
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Definition at line 151 of file RingMatchTableSet.h.
References RDKit::MCSParameters::AtomCompareParameters, RDKit::MCSParameters::AtomTyper, RDKit::MCSParameters::BondCompareParameters, RDKit::RingInfo::bondRings(), RDKit::MCSParameters::BondTyper, RDKit::MCSParameters::CompareFunctionsUserData, RDKit::MCSBondCompareParameters::CompleteRingsOnly, RDKit::ROMol::getRingInfo(), and RDKit::MCSBondCompareParameters::RingMatchesRingOnly.
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Definition at line 86 of file RingMatchTableSet.h.
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Definition at line 98 of file RingMatchTableSet.h.
Definition at line 115 of file RingMatchTableSet.h.
References RDKit::RingInfo::bondRings(), RDKit::ROMol::getNumBonds(), and RDKit::ROMol::getRingInfo().
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Definition at line 108 of file RingMatchTableSet.h.
Definition at line 83 of file RingMatchTableSet.h.
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Definition at line 90 of file RingMatchTableSet.h.