RDKit
Open-source cheminformatics and machine learning.
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ChiralViolationContribs.h File Reference
#include <RDGeneral/export.h>
#include <vector>
#include <ForceField/Contrib.h>
#include <Geometry/point.h>

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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)