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RDKit
Open-source cheminformatics and machine learning.
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#include <Seed.h>
Public Member Functions | |
Seed () | |
void | setMoleculeFragment (const Seed &src) |
Seed & | operator= (const Seed &src) |
void | createFromParent (const Seed *parent) |
unsigned int | getNumAtoms () const |
unsigned int | getNumBonds () const |
void | grow (MaximumCommonSubgraph &mcs) const |
bool | canGrowBiggerThan (unsigned int maxBonds, unsigned int maxAtoms) const |
void | computeRemainingSize (const ROMol &qmol) |
unsigned int | addAtom (const Atom *atom) |
unsigned int | addBond (const Bond *bond) |
void | fillNewBonds (const ROMol &qmol, MaximumCommonSubgraph *mcs=nullptr) const |
void | setStoreAllDegenerateMCS (bool value) |
Public Attributes | |
bool | CopyComplete {false} |
unsigned int | GrowingStage {0} |
MolFragment | MoleculeFragment |
Graph | Topology |
boost::dynamic_bitset | ExcludedBonds |
unsigned int | LastAddedAtomsBeginIdx {0} |
unsigned int | LastAddedBondsBeginIdx {0} |
unsigned int | RemainingBonds {0} |
unsigned int | RemainingAtoms {0} |
DuplicatedSeedCache::TKey | DupCacheKey |
std::vector< TargetMatch > | MatchResult |
unsigned int RDKit::FMCS::Seed::addAtom | ( | const Atom * | atom | ) |
unsigned int RDKit::FMCS::Seed::addBond | ( | const Bond * | bond | ) |
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inline |
void RDKit::FMCS::Seed::computeRemainingSize | ( | const ROMol & | qmol | ) |
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inline |
Definition at line 122 of file Seed.h.
References DupCacheKey, ExcludedBonds, MoleculeFragment, RemainingAtoms, RemainingBonds, and Topology.
void RDKit::FMCS::Seed::fillNewBonds | ( | const ROMol & | qmol, |
MaximumCommonSubgraph * | mcs = nullptr ) const |
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inline |
Definition at line 137 of file Seed.h.
References RDKit::FMCS::MolFragment::Atoms.
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inline |
Definition at line 138 of file Seed.h.
References RDKit::FMCS::MolFragment::Bonds.
void RDKit::FMCS::Seed::grow | ( | MaximumCommonSubgraph & | mcs | ) | const |
Definition at line 104 of file Seed.h.
References DupCacheKey, ExcludedBonds, GrowingStage, LastAddedAtomsBeginIdx, LastAddedBondsBeginIdx, MatchResult, MoleculeFragment, RemainingAtoms, RemainingBonds, and Topology.
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inline |
Definition at line 101 of file Seed.h.
References MoleculeFragment.
Referenced by RDKit::FMCS::SeedSet::add().
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inline |
DuplicatedSeedCache::TKey RDKit::FMCS::Seed::DupCacheKey |
Definition at line 91 of file Seed.h.
Referenced by createFromParent(), and operator=().
boost::dynamic_bitset RDKit::FMCS::Seed::ExcludedBonds |
Definition at line 83 of file Seed.h.
Referenced by createFromParent(), and operator=().
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mutable |
Definition at line 77 of file Seed.h.
Referenced by operator=().
unsigned int RDKit::FMCS::Seed::LastAddedAtomsBeginIdx {0} |
Definition at line 85 of file Seed.h.
Referenced by operator=().
unsigned int RDKit::FMCS::Seed::LastAddedBondsBeginIdx {0} |
Definition at line 87 of file Seed.h.
Referenced by operator=().
std::vector<TargetMatch> RDKit::FMCS::Seed::MatchResult |
Definition at line 94 of file Seed.h.
Referenced by operator=().
MolFragment RDKit::FMCS::Seed::MoleculeFragment |
Definition at line 79 of file Seed.h.
Referenced by createFromParent(), operator=(), and setMoleculeFragment().
unsigned int RDKit::FMCS::Seed::RemainingAtoms {0} |
Definition at line 89 of file Seed.h.
Referenced by createFromParent(), and operator=().
unsigned int RDKit::FMCS::Seed::RemainingBonds {0} |
Definition at line 88 of file Seed.h.
Referenced by createFromParent(), and operator=().
Graph RDKit::FMCS::Seed::Topology |
Definition at line 81 of file Seed.h.
Referenced by createFromParent(), and operator=().