RDKit
Open-source cheminformatics and machine learning.
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This is the complete list of members for RDKit::MolAlign::SDM, including all inherited members.
fillFromDist(double threshold, const boost::dynamic_bitset<> &refHvyAtoms, const boost::dynamic_bitset<> &prbHvyAtoms) | RDKit::MolAlign::SDM | |
fillFromLAP(LAP &lap) | RDKit::MolAlign::SDM | |
operator=(const SDM &other) | RDKit::MolAlign::SDM | inline |
prepareMatchWeightsVect(RDKit::MatchVectType &matchVect, RDNumeric::DoubleVector &weights, double(*weightFunc)(const unsigned int, const unsigned int, void *), void *data) | RDKit::MolAlign::SDM | |
scoreAlignment(double(*scoringFunc)(const unsigned int, const unsigned int, void *), void *data) | RDKit::MolAlign::SDM | |
SDM(const Conformer *prbConf=nullptr, const Conformer *refConf=nullptr, O3AConstraintVect *o3aConstraintVect=nullptr) | RDKit::MolAlign::SDM | inline |
SDM(const SDM &other) | RDKit::MolAlign::SDM | inline |
size() | RDKit::MolAlign::SDM | inline |
~SDM()=default | RDKit::MolAlign::SDM |