FFConvenience.h File Reference

#include <RDGeneral/export.h>
#include <ForceField/ForceField.h>
#include <RDGeneral/RDThreads.h>

Go to the source code of this file.

Namespaces
namespace	RDKit
	Std stuff.
namespace	RDKit::ForceFieldsHelper
namespace	RDKit::ForceFieldsHelper::detail

Functions
void	RDKit::ForceFieldsHelper::detail::OptimizeMoleculeConfsST (ROMol &mol, ForceFields::ForceField &ff, std::vector< std::pair< int, double > > &res, int maxIters)
std::pair< int, double >	RDKit::ForceFieldsHelper::OptimizeMolecule (ForceFields::ForceField &ff, int maxIters=1000)
void	RDKit::ForceFieldsHelper::OptimizeMoleculeConfs (ROMol &mol, ForceFields::ForceField &ff, std::vector< std::pair< int, double > > &res, int numThreads=1, int maxIters=1000)
std::unique_ptr< ForceFields::ForceField >	RDKit::ForceFieldsHelper::createEmptyForceFieldForMol (ROMol &mol, int confId=-1)