RDKit
Open-source cheminformatics and machine learning.
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RDKit::RGroupDecompData Member List

This is the complete list of members for RDKit::RGroupDecompData, including all inherited members.

addAtoms(RWMol &mol, const std::vector< std::pair< Atom *, Atom * > > &atomsToAdd)RDKit::RGroupDecompData
addCore(const ROMol &inputCore)RDKit::RGroupDecompData
addCoreUserLabels(const RWMol &core, std::set< int > &userLabels)RDKit::RGroupDecompData
coresRDKit::RGroupDecompData
finalRlabelMappingRDKit::RGroupDecompData
GetCurrentBestPermutation() constRDKit::RGroupDecompData
getRlabel(Atom *atom) constRDKit::RGroupDecompData
labelsRDKit::RGroupDecompData
matchesRDKit::RGroupDecompData
newCoreLabelRDKit::RGroupDecompData
newCoresRDKit::RGroupDecompData
paramsRDKit::RGroupDecompData
permutationRDKit::RGroupDecompData
prepareCores()RDKit::RGroupDecompData
previousMatchSizeRDKit::RGroupDecompData
process(bool pruneMatches, bool finalize=false)RDKit::RGroupDecompData
processedRlabelsRDKit::RGroupDecompData
prune()RDKit::RGroupDecompData
prunedFingerprintVarianceScoreDataRDKit::RGroupDecompData
pruneLengthRDKit::RGroupDecompData
prunePermutationsRDKit::RGroupDecompData
relabel()RDKit::RGroupDecompData
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)RDKit::RGroupDecompData
relabelRGroup(RGroupData &rgroup, const std::map< int, int > &mappings)RDKit::RGroupDecompData
replaceHydrogenCoreDummy(const RGroupMatch &match, RWMol &core, const Atom &atom, const int currentLabel, const int rLabel)RDKit::RGroupDecompData
RGroupDecompData(const RWMol &inputCore, RGroupDecompositionParameters inputParams)RDKit::RGroupDecompData
RGroupDecompData(const std::vector< ROMOL_SPTR > &inputCores, RGroupDecompositionParameters inputParams)RDKit::RGroupDecompData
rGroupScorerRDKit::RGroupDecompDatamutable
score(const std::vector< size_t > &permutation, FingerprintVarianceScoreData *fingerprintVarianceScoreData=nullptr) constRDKit::RGroupDecompData
scoreFromPrunedData(const std::vector< size_t > &permutation, bool reset=true)RDKit::RGroupDecompData
setRlabel(Atom *atom, int rlabel)RDKit::RGroupDecompData
userLabelsRDKit::RGroupDecompData