ChiralViolationContribs.h File Reference

#include <RDGeneral/export.h>
#include <vector>
#include <ForceField/Contrib.h>
#include <Geometry/point.h>

Go to the source code of this file.

Classes
struct	DistGeom::ChiralViolationContribsParams
class	DistGeom::ChiralViolationContribs

Namespaces
namespace	DistGeom

Functions
RDKIT_DISTGEOMETRY_EXPORT double	DistGeom::calcChiralVolume (const unsigned int idx1, const unsigned int idx2, const unsigned int idx3, const unsigned int idx4, const double *pos, const unsigned int dim)
RDKIT_DISTGEOMETRY_EXPORT double	DistGeom::calcChiralVolume (const unsigned int idx1, const unsigned int idx2, const unsigned int idx3, const unsigned int idx4, const RDGeom::PointPtrVect &pts)