RDKit
Open-source cheminformatics and machine learning.
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::RGroupDecompDatainline
addCoreUserLabels(const RWMol &core, std::set< int > &userLabels)RDKit::RGroupDecompDatainline
coresRDKit::RGroupDecompData
finalRlabelMappingRDKit::RGroupDecompData
GetCurrentBestPermutation() constRDKit::RGroupDecompDatainline
getRlabel(Atom *atom) constRDKit::RGroupDecompDatainline
labelsRDKit::RGroupDecompData
matchesRDKit::RGroupDecompData
newCoreLabelRDKit::RGroupDecompData
newCoresRDKit::RGroupDecompData
paramsRDKit::RGroupDecompData
permutationRDKit::RGroupDecompData
permutationProductRDKit::RGroupDecompData
prepareCores()RDKit::RGroupDecompDatainline
previousMatchSizeRDKit::RGroupDecompData
process(bool pruneMatches, bool finalize=false)RDKit::RGroupDecompDatainline
processedRlabelsRDKit::RGroupDecompData
prune()RDKit::RGroupDecompDatainline
prunedFingerprintVarianceScoreDataRDKit::RGroupDecompData
pruneLengthRDKit::RGroupDecompData
prunePermutationsRDKit::RGroupDecompData
relabel()RDKit::RGroupDecompDatainline
relabelCore(RWMol &core, std::map< int, int > &mappings, UsedLabels &used_labels, const std::set< int > &indexLabels, const std::map< int, std::vector< int > > &extraAtomRLabels)RDKit::RGroupDecompDatainline
relabelRGroup(RGroupData &rgroup, const std::map< int, int > &mappings)RDKit::RGroupDecompDatainline
RGroupDecompData(const RWMol &inputCore, RGroupDecompositionParameters inputParams)RDKit::RGroupDecompDatainline
RGroupDecompData(const std::vector< ROMOL_SPTR > &inputCores, RGroupDecompositionParameters inputParams)RDKit::RGroupDecompDatainline
rGroupScorerRDKit::RGroupDecompDatamutable
score(const std::vector< size_t > &permutation, FingerprintVarianceScoreData *fingerprintVarianceScoreData=nullptr) constRDKit::RGroupDecompDatainline
scoreFromPrunedData(const std::vector< size_t > &permutation, bool reset=true)RDKit::RGroupDecompDatainline
setRlabel(Atom *atom, int rlabel)RDKit::RGroupDecompDatainline
userLabelsRDKit::RGroupDecompData