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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 {false} |
unsigned | GrowingStage {0} |
MolFragment | MoleculeFragment |
Graph | Topology |
std::vector< bool > | ExcludedBonds |
unsigned | LastAddedAtomsBeginIdx {0} |
unsigned | LastAddedBondsBeginIdx {0} |
unsigned | RemainingBonds {0} |
unsigned | RemainingAtoms {0} |
DuplicatedSeedCache::TKey | DupCacheKey |
std::vector< TargetMatch > | MatchResult |
Definition at line 106 of file Seed.h.
References DupCacheKey, ExcludedBonds, MoleculeFragment, RemainingAtoms, RemainingBonds, and Topology.
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inline |
Definition at line 120 of file Seed.h.
References RDKit::FMCS::MolFragment::AtomsIdx.
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inline |
Definition at line 121 of file Seed.h.
References RDKit::FMCS::MolFragment::BondsIdx.
void RDKit::FMCS::Seed::grow | ( | MaximumCommonSubgraph & | mcs | ) | const |
Definition at line 89 of file Seed.h.
References DupCacheKey, ExcludedBonds, GrowingStage, LastAddedAtomsBeginIdx, LastAddedBondsBeginIdx, MatchResult, MoleculeFragment, RemainingAtoms, RemainingBonds, and Topology.
Definition at line 86 of file Seed.h.
References MoleculeFragment.
Referenced by RDKit::FMCS::SeedSet::add().
DuplicatedSeedCache::TKey RDKit::FMCS::Seed::DupCacheKey |
Definition at line 78 of file Seed.h.
Referenced by createFromParent(), and operator=().
std::vector<bool> RDKit::FMCS::Seed::ExcludedBonds |
Definition at line 71 of file Seed.h.
Referenced by createFromParent(), and operator=().
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mutable |
Definition at line 66 of file Seed.h.
Referenced by operator=().
unsigned RDKit::FMCS::Seed::LastAddedAtomsBeginIdx {0} |
Definition at line 72 of file Seed.h.
Referenced by operator=().
unsigned RDKit::FMCS::Seed::LastAddedBondsBeginIdx {0} |
Definition at line 74 of file Seed.h.
Referenced by operator=().
std::vector<TargetMatch> RDKit::FMCS::Seed::MatchResult |
Definition at line 80 of file Seed.h.
Referenced by operator=().
MolFragment RDKit::FMCS::Seed::MoleculeFragment |
Definition at line 68 of file Seed.h.
Referenced by createFromParent(), operator=(), and setMoleculeFragment().
unsigned RDKit::FMCS::Seed::RemainingAtoms {0} |
Definition at line 76 of file Seed.h.
Referenced by createFromParent(), and operator=().
unsigned RDKit::FMCS::Seed::RemainingBonds {0} |
Definition at line 75 of file Seed.h.
Referenced by createFromParent(), and operator=().
Graph RDKit::FMCS::Seed::Topology |
Definition at line 69 of file Seed.h.
Referenced by createFromParent(), and operator=().