Contains classes and functions related to molecular shape representation and processing.
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float | calcTanimotoComboScore (AlignmentResult res) |
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float | calcTverskyComboScore (AlignmentResult res, float alpha=0.95, float beta=0.05) |
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float | calcAlignedTverskyComboScore (AlignmentResult res, float beta=0.95) |
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float | calcReferenceTverskyComboScore (AlignmentResult res, float alpha=0.95) |
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float | calcShapeTanimotoScore (AlignmentResult res) |
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float | calcTotalOverlapTanimotoScore (AlignmentResult res) |
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float | calcColorTanimotoScore (AlignmentResult res) |
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float | calcShapeTverskyScore (AlignmentResult res, float alpha=0.95, float beta=0.05) |
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float | calcAlignedShapeTverskyScore (AlignmentResult res, float beta=0.95) |
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float | calcReferenceShapeTverskyScore (AlignmentResult res, float alpha=0.95) |
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float | calcTotalOverlapTverskyScore (AlignmentResult res, float alpha=0.95, float beta=0.05) |
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float | calcAlignedTotalOverlapTverskyScore (AlignmentResult res, float beta=0.95) |
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float | calcReferenceTotalOverlapTverskyScore (AlignmentResult res, float alpha=0.95) |
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float | calcColorTverskyScore (AlignmentResult res, float alpha=0.95, float beta=0.05) |
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float | calcAlignedColorTverskyScore (AlignmentResult res, float beta=0.95) |
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float | calcReferenceColorTverskyScore (AlignmentResult res, float alpha=0.95) |
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None | generateGaussianShape (Chem.AtomContainer atoms, GaussianShape shape, bool append=False, float radius=-1.0, bool inc_h=False, float p=2.7) |
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None | generateGaussianShape (Chem.AtomContainer atoms, GaussianShape shape, Chem.Atom3DCoordinatesFunction coords_func, bool append=False, float radius=-1.0, bool inc_h=False, float p=2.7) |
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None | generateGaussianShape (Pharm.FeatureContainer features, GaussianShape shape, bool append=False, float radius=-1.0, bool inc_xv=False, float p=5.0) |
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int | calcCenterAlignmentTransforms (GaussianShapeFunction func, Math.Matrix4D to_ctr_xform, Math.Matrix4D from_ctr_xform, float mom_eq_thresh=0.15) |
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None | transform (GaussianShape shape, Math.Matrix4D xform) |
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int | centerAndAlignPrincipalAxes (GaussianShape shape, GaussianShapeFunction func, Math.Matrix4D back_xform, float mom_eq_thresh=0.15) |
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None | calcQuadrupoleTensorEigenDecomposition (Math.Matrix3D quad_tensor, Math.Matrix3D eigen_vecs, Math.Vector3D eigen_vals) |
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None | calcPrincipalAxes (Math.Matrix3D quad_tensor, Math.Vector3D x_axis, Math.Vector3D y_axis, Math.Vector3D z_axis, Math.Vector3D moments) |
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None | matrixToQuaternion (Math.Matrix4D mtx, Math.Vector7D quat) |
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int | perceiveSymmetryClass (Math.Vector3D moments, float eq_thresh=0.15) |
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None | quaternionToMatrix (Math.Vector7D quat, Math.Matrix4D mtx) |
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Contains classes and functions related to molecular shape representation and processing.