FiniteDifference.h File Reference

#include <RDGeneral/export.h>

Go to the source code of this file.

Namespaces
namespace	ForceFields

Functions
RDKIT_FORCEFIELD_EXPORT double	ForceFields::calcFiniteDifference (ForceField &ff, double stepSize=1e-5)
	Compares analytic and central-difference gradients for a force field.