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RDKit::GaussianShape::ShapeInput Member List

This is the complete list of members for RDKit::GaussianShape::ShapeInput, including all inherited members.

bestSimilarity(const ShapeInput &fitShape, unsigned int &bestThisShape, unsigned int &bestFitShape, RDGeom::Transform3D &bestXform, double threshold=-1.0, const ShapeOverlayOptions &overlayOpts=ShapeOverlayOptions()) | RDKit::GaussianShape::ShapeInput |
calcCanonicalRotation() | RDKit::GaussianShape::ShapeInput |
calcCanonicalTranslation() | RDKit::GaussianShape::ShapeInput |
calcEigenValues() | RDKit::GaussianShape::ShapeInput |
calcExtremes() | RDKit::GaussianShape::ShapeInput |
calcMomentsOfInertia(bool includeColors=false) const | RDKit::GaussianShape::ShapeInput |
getActiveShape() const | RDKit::GaussianShape::ShapeInput | inline
getAlphas() const | RDKit::GaussianShape::ShapeInput | inline
getAtomPoints(bool includeColors=false) const | RDKit::GaussianShape::ShapeInput |
getCarbonRadii() const | RDKit::GaussianShape::ShapeInput | inline
getColorVolume() const | RDKit::GaussianShape::ShapeInput | inline
getColorVolume(unsigned int shapeNum) const | RDKit::GaussianShape::ShapeInput |
getCoords() const | RDKit::GaussianShape::ShapeInput | inline
getFeatureTypes() const | RDKit::GaussianShape::ShapeInput | inline
getIsNormalized() const | RDKit::GaussianShape::ShapeInput | inline
getNumAtoms() const | RDKit::GaussianShape::ShapeInput | inline
getNumFeatures() const | RDKit::GaussianShape::ShapeInput | inline
getNumShapes() const | RDKit::GaussianShape::ShapeInput | inline
getShapeVolume() const | RDKit::GaussianShape::ShapeInput | inline
getShapeVolume(unsigned int shapeNum) const | RDKit::GaussianShape::ShapeInput |
getSmiles() const | RDKit::GaussianShape::ShapeInput | inline
maxPossibleSimilarity(const ShapeInput &fitShape, const ShapeOverlayOptions &overlayOpts=ShapeOverlayOptions()) const | RDKit::GaussianShape::ShapeInput |
merge(ShapeInput &&other) | RDKit::GaussianShape::ShapeInput |
negateAlpha(unsigned int alphaNum) | RDKit::GaussianShape::ShapeInput |
normalizeCoords() | RDKit::GaussianShape::ShapeInput |
operator=(const ShapeInput &other) | RDKit::GaussianShape::ShapeInput |
operator=(ShapeInput &&other)=default | RDKit::GaussianShape::ShapeInput |
pruneShapes(double simThreshold) | RDKit::GaussianShape::ShapeInput |
setActiveShape(unsigned int newShape) | RDKit::GaussianShape::ShapeInput |
ShapeInput(const ROMol &mol, int confId=-1, const ShapeInputOptions &opts=ShapeInputOptions(), const ShapeOverlayOptions &overlayOpts=ShapeOverlayOptions()) | RDKit::GaussianShape::ShapeInput | explicit
ShapeInput(const ShapeInput &other, unsigned int shapeNum) | RDKit::GaussianShape::ShapeInput |
ShapeInput(const std::string &str) | RDKit::GaussianShape::ShapeInput | inline explicit
ShapeInput(const ShapeInput &other) | RDKit::GaussianShape::ShapeInput |
ShapeInput(ShapeInput &&other)=default | RDKit::GaussianShape::ShapeInput |
shapeToMol(bool includeColors=false, bool withBonds=true) const | RDKit::GaussianShape::ShapeInput |
toString() const | RDKit::GaussianShape::ShapeInput | inline
transformCoords(RDGeom::Transform3D &xform) | RDKit::GaussianShape::ShapeInput |
~ShapeInput()=default | RDKit::GaussianShape::ShapeInput |