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 62 of file FFConvenience.h.

References RDKit::ROMol::beginConformers(), RDKit::ROMol::endConformers(), RDKit::ROMol::getNumAtoms(), RDKit::ROMol::getNumConformers(), PRECONDITION, and RDKit::rdvalue_is().

Referenced by RDKit::ForceFieldsHelper::OptimizeMoleculeConfs().