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

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