MMFF.h File Reference

#include <RDGeneral/export.h>
#include <ForceField/ForceField.h>
#include <GraphMol/ForceFieldHelpers/FFConvenience.h>
#include <RDGeneral/RDThreads.h>
#include "AtomTyper.h"
#include "Builder.h"

Go to the source code of this file.

Namespaces
namespace	RDKit
	Std stuff.
namespace	RDKit::MMFF

Functions
std::pair< int, double >	RDKit::MMFF::MMFFOptimizeMolecule (ROMol &mol, int maxIters=1000, std::string mmffVariant="MMFF94", double nonBondedThresh=10.0, int confId=-1, bool ignoreInterfragInteractions=true)
	Convenience function for optimizing a molecule using MMFF.
void	RDKit::MMFF::MMFFOptimizeMoleculeConfs (ROMol &mol, std::vector< std::pair< int, double > > &res, int numThreads=1, int maxIters=1000, std::string mmffVariant="MMFF94", double nonBondedThresh=10.0, bool ignoreInterfragInteractions=true)