USRDescriptor.h File Reference

Contains the USR descriptor. Use MolDescriptors.h in client code. More...

#include <RDGeneral/export.h>
#include <Geometry/point.h>
#include <Numerics/Vector.h>

Go to the source code of this file.

Namespaces
namespace	RDKit
	Std stuff.
namespace	RDKit::Descriptors

Functions
RDKIT_DESCRIPTORS_EXPORT void	RDKit::Descriptors::USR (const ROMol &mol, std::vector< double > &descriptor, int confId=-1)
RDKIT_DESCRIPTORS_EXPORT void	RDKit::Descriptors::USRCAT (const ROMol &mol, std::vector< double > &descriptor, std::vector< std::vector< unsigned int > > &atomIds, int confId=-1)
RDKIT_DESCRIPTORS_EXPORT void	RDKit::Descriptors::calcUSRDistributions (const RDGeom::Point3DConstPtrVect &coords, std::vector< std::vector< double > > &dist, std::vector< RDGeom::Point3D > &points)
RDKIT_DESCRIPTORS_EXPORT void	RDKit::Descriptors::calcUSRDistributionsFromPoints (const RDGeom::Point3DConstPtrVect &coords, const std::vector< RDGeom::Point3D > &points, std::vector< std::vector< double > > &dist)
RDKIT_DESCRIPTORS_EXPORT void	RDKit::Descriptors::calcUSRFromDistributions (const std::vector< std::vector< double > > &dist, std::vector< double > &descriptor)
RDKIT_DESCRIPTORS_EXPORT double	RDKit::Descriptors::calcUSRScore (const std::vector< double > &d1, const std::vector< double > &d2, const std::vector< double > &weights)

Detailed Description

Contains the USR descriptor. Use MolDescriptors.h in client code.

Definition in file USRDescriptor.h.