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RDKit
Open-source cheminformatics and machine learning.
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#include <TargetMatch.h>
Public Member Functions | |
TargetMatch () | |
TargetMatch (const TargetMatch &src) | |
TargetMatch & | operator= (const TargetMatch &src) |
bool | empty () const |
void | clear () |
void | init (const Seed &seed, const match_V_t &match, const ROMol &query, const Target &target) |
Public Attributes | |
bool | Empty |
size_t | MatchedAtomSize |
size_t | MatchedBondSize |
std::vector< unsigned > | TargetAtomIdx |
std::vector< unsigned > | TargetBondIdx |
std::vector< bool > | VisitedTargetBonds |
std::vector< bool > | VisitedTargetAtoms |
Definition at line 18 of file TargetMatch.h.
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inline |
Definition at line 27 of file TargetMatch.h.
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inline |
Definition at line 28 of file TargetMatch.h.
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Definition at line 46 of file TargetMatch.h.
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Definition at line 45 of file TargetMatch.h.
References Empty.
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Definition at line 54 of file TargetMatch.h.
References RDKit::FMCS::MolFragment::AtomsIdx, RDKit::FMCS::MolFragment::Bonds, RDKit::ROMol::getBondBetweenAtoms(), RDKit::Bond::getIdx(), RDKit::ROMol::getNumAtoms(), RDKit::ROMol::getNumBonds(), RDKit::FMCS::Target::Molecule, and RDKit::FMCS::Seed::MoleculeFragment.
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inline |
Definition at line 29 of file TargetMatch.h.
References Empty, MatchedAtomSize, MatchedBondSize, TargetAtomIdx, TargetBondIdx, VisitedTargetAtoms, and VisitedTargetBonds.
bool RDKit::FMCS::TargetMatch::Empty |
Definition at line 19 of file TargetMatch.h.
Referenced by empty(), and operator=().
size_t RDKit::FMCS::TargetMatch::MatchedAtomSize |
Definition at line 20 of file TargetMatch.h.
Referenced by operator=().
size_t RDKit::FMCS::TargetMatch::MatchedBondSize |
Definition at line 21 of file TargetMatch.h.
Referenced by operator=().
std::vector<unsigned> RDKit::FMCS::TargetMatch::TargetAtomIdx |
Definition at line 22 of file TargetMatch.h.
Referenced by operator=().
std::vector<unsigned> RDKit::FMCS::TargetMatch::TargetBondIdx |
Definition at line 23 of file TargetMatch.h.
Referenced by operator=().
std::vector<bool> RDKit::FMCS::TargetMatch::VisitedTargetAtoms |
Definition at line 25 of file TargetMatch.h.
Referenced by operator=().
std::vector<bool> RDKit::FMCS::TargetMatch::VisitedTargetBonds |
Definition at line 24 of file TargetMatch.h.
Referenced by operator=().