ShapeEncoder.h File Reference

#include <RDGeneral/export.h>

Go to the source code of this file.

Namespaces
namespace	RDGeom
namespace	RDKit
	Std stuff.
namespace	RDKit::MolShapes

Functions
RDKIT_SHAPEHELPERS_EXPORT void	RDKit::MolShapes::EncodeShape (const ROMol &mol, RDGeom::UniformGrid3D &grid, int confId=-1, const RDGeom::Transform3D *trans=nullptr, double vdwScale=0.8, double stepSize=0.25, int maxLayers=-1, bool ignoreHs=true)
	Encode the shape of a molecule on to a grid.
RDKIT_SHAPEHELPERS_EXPORT void	RDKit::MolShapes::EncodeShape (const Conformer &conf, RDGeom::UniformGrid3D &grid, const RDGeom::Transform3D *trans=nullptr, double vdwScale=0.8, double stepSize=0.25, int maxLayers=-1, bool ignoreHs=true)
	Emcode the shape of a conformer on to a grid.