Contains classes and functions related to molecular shape representation and processing.
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CDPL_SHAPE_API void | generateGaussianShape (const Chem::AtomContainer &atoms, GaussianShape &shape, bool append=false, double radius=-1.0, bool inc_h=false, double p=2.7) |
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CDPL_SHAPE_API void | generateGaussianShape (const Chem::AtomContainer &atoms, GaussianShape &shape, const Chem::Atom3DCoordinatesFunction &coords_func, bool append=false, double radius=-1.0, bool inc_h=false, double p=2.7) |
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CDPL_SHAPE_API void | generateGaussianShape (const Pharm::FeatureContainer &features, GaussianShape &shape, bool append=false, double radius=-1.0, bool inc_xv=false, double p=5.0) |
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CDPL_SHAPE_API void | transform (GaussianShape &shape, const Math::Matrix4D &xform) |
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CDPL_SHAPE_API unsigned int | centerAndAlignPrincipalAxes (GaussianShape &shape, const GaussianShapeFunction &func, Math::Matrix4D &back_xform, double mom_eq_thresh=0.15) |
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CDPL_SHAPE_API double | calcTotalOverlapTanimotoScore (const AlignmentResult &res) |
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CDPL_SHAPE_API double | calcShapeTanimotoScore (const AlignmentResult &res) |
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CDPL_SHAPE_API double | calcColorTanimotoScore (const AlignmentResult &res) |
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CDPL_SHAPE_API double | calcTanimotoComboScore (const AlignmentResult &res) |
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CDPL_SHAPE_API double | calcTotalOverlapTverskyScore (const AlignmentResult &res, double alpha=0.95, double beta=0.05) |
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CDPL_SHAPE_API double | calcShapeTverskyScore (const AlignmentResult &res, double alpha=0.95, double beta=0.05) |
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CDPL_SHAPE_API double | calcColorTverskyScore (const AlignmentResult &res, double alpha=0.95, double beta=0.05) |
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CDPL_SHAPE_API double | calcTverskyComboScore (const AlignmentResult &res, double alpha=0.95, double beta=0.05) |
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CDPL_SHAPE_API double | calcReferenceTotalOverlapTverskyScore (const AlignmentResult &res, double alpha=0.95) |
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CDPL_SHAPE_API double | calcReferenceShapeTverskyScore (const AlignmentResult &res, double alpha=0.95) |
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CDPL_SHAPE_API double | calcReferenceColorTverskyScore (const AlignmentResult &res, double alpha=0.95) |
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CDPL_SHAPE_API double | calcReferenceTverskyComboScore (const AlignmentResult &res, double alpha=0.95) |
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CDPL_SHAPE_API double | calcAlignedTotalOverlapTverskyScore (const AlignmentResult &res, double beta=0.95) |
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CDPL_SHAPE_API double | calcAlignedShapeTverskyScore (const AlignmentResult &res, double beta=0.95) |
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CDPL_SHAPE_API double | calcAlignedColorTverskyScore (const AlignmentResult &res, double beta=0.95) |
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CDPL_SHAPE_API double | calcAlignedTverskyComboScore (const AlignmentResult &res, double beta=0.95) |
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CDPL_SHAPE_API void | calcQuadrupoleTensorEigenDecomposition (const Math::Matrix3D &quad_tensor, Math::Matrix3D &eigen_vecs, Math::Vector3D &eigen_vals) |
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CDPL_SHAPE_API void | calcPrincipalAxes (const Math::Matrix3D &quad_tensor, Math::Vector3D &x_axis, Math::Vector3D &y_axis, Math::Vector3D &z_axis, Math::Vector3D &moments) |
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CDPL_SHAPE_API unsigned int | perceiveSymmetryClass (const Math::Vector3D &moments, double eq_thresh=0.15) |
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CDPL_SHAPE_API unsigned int | calcCenterAlignmentTransforms (const Shape::GaussianShapeFunction &func, Math::Matrix4D &to_ctr_xform, Math::Matrix4D &from_ctr_xform, double mom_eq_thresh=0.15) |
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CDPL_SHAPE_API void | matrixToQuaternion (const Math::Matrix4D &mtx, QuaternionTransformation &quat) |
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CDPL_SHAPE_API void | quaternionToMatrix (const QuaternionTransformation &quat, Math::Matrix4D &mtx) |
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Contains classes and functions related to molecular shape representation and processing.