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RDKit
Open-source cheminformatics and machine learning.
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Functions | |
void | OptimizeMoleculeConfsST (ROMol &mol, ForceFields::ForceField &ff, std::vector< std::pair< int, double > > &res, int maxIters) |
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inline |
Definition at line 62 of file FFConvenience.h.
References RDKit::ROMol::beginConformers(), ForceFields::ForceField::calcEnergy(), RDKit::ROMol::endConformers(), RDKit::ROMol::getNumAtoms(), RDKit::ROMol::getNumConformers(), ForceFields::ForceField::initialize(), ForceFields::ForceField::minimize(), ForceFields::ForceField::positions(), and PRECONDITION.
Referenced by RDKit::ForceFieldsHelper::OptimizeMoleculeConfs().