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GaussianShape.h File Reference
`#include <RDGeneral/export.h>`
`#include <Geometry/Transform3D.h>`
`#include <GraphMol/GaussianShape/ShapeInput.h>`
`#include <GraphMol/GaussianShape/ShapeOverlayOptions.h>`

Go to the source code of this file.

## Namespaces

namespace | RDKit
| Std stuff.
namespace | RDKit::GaussianShape

## Functions

RDKIT_GAUSSIANSHAPE_EXPORT std::array< double, 3 > | RDKit::GaussianShape::AlignShape (const ShapeInput &refShape, ShapeInput &fitShape, RDGeom::Transform3D *xform=nullptr, const ShapeOverlayOptions &overlayOpts=ShapeOverlayOptions())
| Align a shape onto a reference shape.
RDKIT_GAUSSIANSHAPE_EXPORT std::array< double, 3 > | RDKit::GaussianShape::AlignMolecule (const ShapeInput &refShape, ROMol &fit, const ShapeInputOptions &fitOpts=ShapeInputOptions(), RDGeom::Transform3D *xform=nullptr, const ShapeOverlayOptions &overlayOpts=ShapeOverlayOptions(), int fitConfId=-1)
| Align a molecule to a reference shape.
RDKIT_GAUSSIANSHAPE_EXPORT std::array< double, 3 > | RDKit::GaussianShape::AlignMolecule (const ROMol &ref, ROMol &fit, const ShapeInputOptions &refOpts=ShapeInputOptions(), const ShapeInputOptions &fitOpts=ShapeInputOptions(), RDGeom::Transform3D *xform=nullptr, const ShapeOverlayOptions &overlayOpts=ShapeOverlayOptions(), int refConfId=-1, int fitConfId=-1)
| Align a molecule to a reference molecule.

RDKIT_GAUSSIANSHAPE_EXPORT void

RDKit::GaussianShape::ScoreMoleculeAllConformers (const ROMol &ref, const ROMol &fit, int &refConfId, int &fitConfId, std::vector< std::vector< double > > &combScores, const ShapeInputOptions &refOpts=ShapeInputOptions(), const ShapeInputOptions &fitOpts=ShapeInputOptions(), const ShapeOverlayOptions &overlayOpts=ShapeOverlayOptions(), RDGeom::Transform3D *xform=nullptr)

RDKIT_GAUSSIANSHAPE_EXPORT std::array< double, 3 > | RDKit::GaussianShape::ScoreShape (const ShapeInput &refShape, const ShapeInput &fitShape, const ShapeOverlayOptions &overlayOpts=ShapeOverlayOptions(), std::pair< double, double > *overlapVols=nullptr)
| Score the overlap of a shape to a reference shape without moving.
RDKIT_GAUSSIANSHAPE_EXPORT std::array< double, 3 > | RDKit::GaussianShape::ScoreMolecule (const ShapeInput &refShape, const ROMol &fit, const ShapeInputOptions &fitOpts=ShapeInputOptions(), const ShapeOverlayOptions &overlayOpts=ShapeOverlayOptions(), int fitConfId=-1, std::pair< double, double > *overlapVols=nullptr)
| Score the overlap of a molecule to a reference shape without moving.
RDKIT_GAUSSIANSHAPE_EXPORT std::array< double, 3 > | RDKit::GaussianShape::ScoreMolecule (const ROMol &ref, const ROMol &fit, const ShapeInputOptions &refOpts=ShapeInputOptions(), const ShapeInputOptions &fitOpts=ShapeInputOptions(), const ShapeOverlayOptions &overlayOpts=ShapeOverlayOptions(), int refConfId=-1, int fitConfId=-1, std::pair< double, double > *overlapVols=nullptr)
| Score the overlap of a molecule to a reference molecule without moving.