RDKit
Open-source cheminformatics and machine learning.
ShapeEncoder.h File Reference

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Namespaces

 RDGeom
 
 RDKit
 Includes a bunch of functionality for handling Atom and Bond queries.
 
 RDKit::MolShapes
 

Functions

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...
 
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...