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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 | getNumAtoms () const |
unsigned | getNumBonds () const |
void | grow (MaximumCommonSubgraph &mcs) const |
bool | canGrowBiggerThan (unsigned maxBonds, unsigned maxAtoms) const |
void | computeRemainingSize (const ROMol &qmol) |
unsigned | addAtom (const Atom *atom) |
unsigned | addBond (const Bond *bond) |
void | fillNewBonds (const ROMol &qmol) |
Public Attributes | |
bool | CopyComplete |
unsigned | GrowingStage |
MolFragment | MoleculeFragment |
Graph | Topology |
std::vector< bool > | ExcludedBonds |
unsigned | LastAddedAtomsBeginIdx |
unsigned | LastAddedBondsBeginIdx |
unsigned | RemainingBonds |
unsigned | RemainingAtoms |
DuplicatedSeedCache::TKey | DupCacheKey |
std::vector< TargetMatch > | MatchResult |
unsigned RDKit::FMCS::Seed::addAtom | ( | const Atom * | atom | ) |
unsigned 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 112 of file Seed.h.
References DupCacheKey, ExcludedBonds, MoleculeFragment, RemainingAtoms, RemainingBonds, and Topology.
void RDKit::FMCS::Seed::fillNewBonds | ( | const ROMol & | qmol | ) |
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inline |
Definition at line 126 of file Seed.h.
References RDKit::FMCS::MolFragment::AtomsIdx.
Referenced by RDKit::FMCS::SubstructureCache::HashKey::computeKey().
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inline |
Definition at line 127 of file Seed.h.
References RDKit::FMCS::MolFragment::BondsIdx.
Referenced by RDKit::FMCS::SeedSet::add(), and RDKit::FMCS::SubstructureCache::HashKey::computeKey().
void RDKit::FMCS::Seed::grow | ( | MaximumCommonSubgraph & | mcs | ) | const |
Definition at line 95 of file Seed.h.
References DupCacheKey, ExcludedBonds, GrowingStage, LastAddedAtomsBeginIdx, LastAddedBondsBeginIdx, MatchResult, MoleculeFragment, RemainingAtoms, RemainingBonds, and Topology.
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inline |
Definition at line 92 of file Seed.h.
References MoleculeFragment.
Referenced by RDKit::FMCS::SeedSet::add().
DuplicatedSeedCache::TKey RDKit::FMCS::Seed::DupCacheKey |
Definition at line 80 of file Seed.h.
Referenced by createFromParent(), and operator=().
std::vector<bool> RDKit::FMCS::Seed::ExcludedBonds |
Definition at line 73 of file Seed.h.
Referenced by createFromParent(), and operator=().
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mutable |
Definition at line 68 of file Seed.h.
Referenced by operator=().
unsigned RDKit::FMCS::Seed::LastAddedAtomsBeginIdx |
Definition at line 74 of file Seed.h.
Referenced by operator=().
unsigned RDKit::FMCS::Seed::LastAddedBondsBeginIdx |
Definition at line 76 of file Seed.h.
Referenced by operator=().
std::vector<TargetMatch> RDKit::FMCS::Seed::MatchResult |
Definition at line 82 of file Seed.h.
Referenced by operator=().
MolFragment RDKit::FMCS::Seed::MoleculeFragment |
Definition at line 70 of file Seed.h.
Referenced by RDKit::FMCS::SubstructureCache::HashKey::computeKey(), createFromParent(), RDKit::FMCS::TargetMatch::init(), operator=(), and setMoleculeFragment().
unsigned RDKit::FMCS::Seed::RemainingAtoms |
Definition at line 78 of file Seed.h.
Referenced by createFromParent(), and operator=().
unsigned RDKit::FMCS::Seed::RemainingBonds |
Definition at line 77 of file Seed.h.
Referenced by createFromParent(), and operator=().
Graph RDKit::FMCS::Seed::Topology |
Definition at line 71 of file Seed.h.
Referenced by RDKit::FMCS::SubstructureCache::add(), createFromParent(), and operator=().