#include <RGroupDecompData.h>
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| RGroupDecompData (const RWMol &inputCore, RGroupDecompositionParameters inputParams) |
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| RGroupDecompData (const std::vector< ROMOL_SPTR > &inputCores, RGroupDecompositionParameters inputParams) |
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void | addCore (const ROMol &inputCore) |
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void | prepareCores () |
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void | setRlabel (Atom *atom, int rlabel) |
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int | getRlabel (Atom *atom) const |
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double | scoreFromPrunedData (const std::vector< size_t > &permutation, bool reset=true) |
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void | prune () |
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std::vector< RGroupMatch > | GetCurrentBestPermutation () const |
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void | addCoreUserLabels (const RWMol &core, std::set< int > &userLabels) |
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void | addAtoms (RWMol &mol, const std::vector< std::pair< Atom *, Atom * > > &atomsToAdd) |
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bool | replaceHydrogenCoreDummy (const RGroupMatch &match, RWMol &core, const Atom &atom, const int currentLabel, const int rLabel) |
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void | relabelCore (RWMol &core, std::map< int, int > &mappings, UsedLabels &used_labels, const std::set< int > &indexLabels, const std::map< int, std::vector< int > > &extraAtomRLabels, const RGroupMatch *const match=nullptr) |
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void | relabelRGroup (RGroupData &rgroup, const std::map< int, int > &mappings) |
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void | relabel () |
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double | score (const std::vector< size_t > &permutation, FingerprintVarianceScoreData *fingerprintVarianceScoreData=nullptr) const |
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RGroupDecompositionProcessResult | process (bool pruneMatches, bool finalize=false) |
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Definition at line 24 of file RGroupDecompData.h.
◆ RGroupDecompData() [1/2]
◆ RGroupDecompData() [2/2]
◆ addAtoms()
void RDKit::RGroupDecompData::addAtoms |
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RWMol & |
mol, |
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const std::vector< std::pair< Atom *, Atom * > > & |
atomsToAdd |
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) |
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◆ addCore()
◆ addCoreUserLabels()
void RDKit::RGroupDecompData::addCoreUserLabels |
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const RWMol & |
core, |
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std::set< int > & |
userLabels |
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) |
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◆ GetCurrentBestPermutation()
std::vector< RGroupMatch > RDKit::RGroupDecompData::GetCurrentBestPermutation |
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◆ getRlabel()
int RDKit::RGroupDecompData::getRlabel |
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Atom * |
atom | ) |
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◆ prepareCores()
void RDKit::RGroupDecompData::prepareCores |
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◆ process()
◆ prune()
void RDKit::RGroupDecompData::prune |
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◆ relabel()
void RDKit::RGroupDecompData::relabel |
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◆ relabelCore()
◆ relabelRGroup()
◆ replaceHydrogenCoreDummy()
◆ score()
◆ scoreFromPrunedData()
◆ setRlabel()
void RDKit::RGroupDecompData::setRlabel |
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Atom * |
atom, |
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int |
rlabel |
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) |
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◆ cores
std::map<int, RCore> RDKit::RGroupDecompData::cores |
◆ finalRlabelMapping
std::map<int, int> RDKit::RGroupDecompData::finalRlabelMapping |
◆ labels
std::set<int> RDKit::RGroupDecompData::labels |
◆ matches
std::vector<std::vector<RGroupMatch> > RDKit::RGroupDecompData::matches |
◆ newCoreLabel
◆ newCores
std::map<std::string, int> RDKit::RGroupDecompData::newCores |
◆ params
◆ permutation
std::vector<size_t> RDKit::RGroupDecompData::permutation |
◆ previousMatchSize
size_t RDKit::RGroupDecompData::previousMatchSize = 0 |
◆ processedRlabels
std::vector<int> RDKit::RGroupDecompData::processedRlabels |
◆ prunedFingerprintVarianceScoreData
◆ pruneLength
◆ prunePermutations
bool RDKit::RGroupDecompData::prunePermutations = true |
◆ rGroupScorer
◆ userLabels
std::map<int, std::vector<int> > RDKit::RGroupDecompData::userLabels |
The documentation for this struct was generated from the following file: