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RDKit
Open-source cheminformatics and machine learning.
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Go to the source code of this file.
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... | |