RDKit: Member List

| 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 |
cores | RDKit::RGroupDecompData |
finalRlabelMapping | RDKit::RGroupDecompData |
GetCurrentBestPermutation() const | RDKit::RGroupDecompData |
getRlabel(Atom *atom) const | RDKit::RGroupDecompData |
labels | RDKit::RGroupDecompData |
matches | RDKit::RGroupDecompData |
newCoreLabel | RDKit::RGroupDecompData |
newCores | RDKit::RGroupDecompData |
params | RDKit::RGroupDecompData |
permutation | RDKit::RGroupDecompData |
prepareCores() | RDKit::RGroupDecompData |
previousMatchSize | RDKit::RGroupDecompData |
process(bool pruneMatches, bool finalize=false) | RDKit::RGroupDecompData |
processedRlabels | RDKit::RGroupDecompData |
prune() | RDKit::RGroupDecompData |
prunedFingerprintVarianceScoreData | RDKit::RGroupDecompData |
pruneLength | RDKit::RGroupDecompData |
prunePermutations | RDKit::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 |
rGroupScorer | RDKit::RGroupDecompData | mutable
score(const std::vector< size_t > &permutation, FingerprintVarianceScoreData *fingerprintVarianceScoreData=nullptr) const | RDKit::RGroupDecompData |
scoreFromPrunedData(const std::vector< size_t > &permutation, bool reset=true) | RDKit::RGroupDecompData |
setRlabel(Atom *atom, int rlabel) | RDKit::RGroupDecompData |
userLabels | RDKit::RGroupDecompData |