RDKit
Open-source cheminformatics and machine learning.
ShapeEncoder.h File Reference
#include <RDGeneral/export.h>

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Namespaces

 RDGeom
 
 RDKit
 Std stuff.
 
 RDKit::MolShapes
 

Functions

RDKIT_SHAPEHELPERS_EXPORT void RDKit::MolShapes::EncodeShape (const ROMol &mol, RDGeom::UniformGrid3D &grid, int confId=-1, const RDGeom::Transform3D *trans=0, double vdwScale=0.8, double stepSize=0.25, int maxLayers=-1, bool ignoreHs=true)
 Encode the shape of a molecule on to a grid. More...
 
RDKIT_SHAPEHELPERS_EXPORT void RDKit::MolShapes::EncodeShape (const Conformer &conf, RDGeom::UniformGrid3D &grid, const RDGeom::Transform3D *trans=0, double vdwScale=0.8, double stepSize=0.25, int maxLayers=-1, bool ignoreHs=true)
 Emcode the shape of a conformer on to a grid. More...