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 std::array< double, 3 >	RDKit::GaussianShape::ScoreShape (const ShapeInput &refShape, const ShapeInput &fitShape, const ShapeOverlayOptions &overlayOpts=ShapeOverlayOptions())
	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)
	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)
	Score the overlap of a molecule to a reference molecule without moving.