RDKit: RDKit::ForceFieldsHelper::detail Namespace Reference

| RDKit Open-source cheminformatics and machine learning.

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Functions
RDKit::ForceFieldsHelper::detail Namespace Reference

## Functions
void | OptimizeMoleculeConfsST (ROMol &mol, ForceFields::ForceField &ff, std::vector< std::pair< int, double > > &res, int maxIters)

## Function Documentation

## ◆ OptimizeMoleculeConfsST()

void RDKit::ForceFieldsHelper::detail::OptimizeMoleculeConfsST | ( | ROMol & | mol,
|  | ForceFields::ForceField & | ff,
|  | std::vector< std::pair< int, double > > & | res,
|  | int | maxIters )
| inline

Definition at line 63 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().