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Chemical Data Processing Library Python API - Version 1.4.0
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Chemical Data Processing Library Python API - Version 1.4.0
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Result of a Gaussian-shape alignment between a reference and an aligned shape. More...
Inheritance diagram for CDPL.Shape.AlignmentResult:Public Member Functions | |
| None | __init__ () |
Constructs the AlignmentResult instance. | |
| None | __init__ (AlignmentResult res) |
Initializes a copy of the AlignmentResult instance res. More... | |
| int | getObjectID () |
| Returns the numeric identifier (ID) of the wrapped C++ class instance. More... | |
| AlignmentResult | assign (AlignmentResult res) |
Replaces the current state of self with a copy of the state of the AlignmentResult instance res. More... | |
| Math.Matrix4D | getTransform () |
| Returns the rigid-body transformation matrix that maps the aligned shape onto the reference shape. More... | |
| None | setTransform (Math.Matrix4D xform) |
| Sets the rigid-body transformation matrix. More... | |
| float | getScore () |
| Returns the score of the alignment. More... | |
| None | setScore (float score) |
| Sets the score of the alignment. More... | |
| int | getReferenceShapeSetIndex () |
| Returns the index of the reference shape set the aligned shape was matched against. More... | |
| None | setReferenceShapeSetIndex (int idx) |
| Sets the index of the reference shape set. More... | |
| int | getReferenceShapeIndex () |
| Returns the index of the reference shape within its shape set. More... | |
| None | setReferenceShapeIndex (int idx) |
| Sets the index of the reference shape within its shape set. More... | |
| int | getAlignedShapeIndex () |
| Returns the index of the aligned shape. More... | |
| None | setAlignedShapeIndex (int idx) |
| Sets the index of the aligned shape. More... | |
| float | getOverlap () |
| Returns the calculated overlap between the reference and the aligned shape (shape-only contribution). More... | |
| None | setOverlap (float overlap) |
| Sets the overlap between the reference and the aligned shape (shape-only contribution). More... | |
| float | getColorOverlap () |
| Returns the calculated overlap between the reference and the aligned shape (color/pharmacophore contribution). More... | |
| None | setColorOverlap (float overlap) |
| Sets the overlap between the reference and the aligned shape (color/pharmacophore contribution). More... | |
| float | getReferenceSelfOverlap () |
| Returns the self-overlap of the reference shape (shape-only contribution). More... | |
| None | setReferenceSelfOverlap (float overlap) |
| Sets the self-overlap of the reference shape (shape-only contribution). More... | |
| float | getReferenceColorSelfOverlap () |
| Returns the self-overlap of the reference shape (color/pharmacophore contribution). More... | |
| None | setReferenceColorSelfOverlap (float overlap) |
| Sets the self-overlap of the reference shape (color/pharmacophore contribution). More... | |
| float | getAlignedSelfOverlap () |
| Returns the self-overlap of the aligned shape (shape-only contribution). More... | |
| None | setAlignedSelfOverlap (float overlap) |
| Sets the self-overlap of the aligned shape (shape-only contribution). More... | |
| float | getAlignedColorSelfOverlap () |
| Returns the self-overlap of the aligned shape (color/pharmacophore contribution). More... | |
| None | setAlignedColorSelfOverlap (float overlap) |
| Sets the self-overlap of the aligned shape (color/pharmacophore contribution). More... | |
Properties | |
| objectID = property(getObjectID) | |
| transform = property(getTransform, setTransform) | |
| score = property(getScore, setScore) | |
| referenceShapeSetIndex = property(getReferenceShapeSetIndex, setReferenceShapeSetIndex) | |
| referenceShapeIndex = property(getReferenceShapeIndex, setReferenceShapeIndex) | |
| alignedShapeIndex = property(getAlignedShapeIndex, setAlignedShapeIndex) | |
| overlap = property(getOverlap, setOverlap) | |
| colorOverlap = property(getColorOverlap, setColorOverlap) | |
| referenceSelfOverlap = property(getReferenceSelfOverlap, setReferenceSelfOverlap) | |
| referenceColorSelfOverlap = property(getReferenceColorSelfOverlap, setReferenceColorSelfOverlap) | |
| alignedSelfOverlap = property(getAlignedSelfOverlap, setAlignedSelfOverlap) | |
| alignedColorSelfOverlap = property(getAlignedColorSelfOverlap, setAlignedColorSelfOverlap) | |
Result of a Gaussian-shape alignment between a reference and an aligned shape.
Bundles the rigid-body transformation that brings the aligned shape onto the reference shape together with the resulting overlap-based score values, source/destination shape indices, and the self-overlap values used for normalization.
| None CDPL.Shape.AlignmentResult.__init__ | ( | AlignmentResult | res | ) |
Initializes a copy of the AlignmentResult instance res.
| res | The AlignmentResult instance to copy. |
| int CDPL.Shape.AlignmentResult.getObjectID | ( | ) |
Returns the numeric identifier (ID) of the wrapped C++ class instance.
Different Python AlignmentResult instances may reference the same underlying C++ class instance. The commonly used Python expression a is not b thus cannot tell reliably whether the two AlignmentResult instances a and b reference different C++ objects. The numeric identifier returned by this method allows to correctly implement such an identity test via the simple expression a.getObjectID() != b.getObjectID().
| AlignmentResult CDPL.Shape.AlignmentResult.assign | ( | AlignmentResult | res | ) |
Replaces the current state of self with a copy of the state of the AlignmentResult instance res.
| res | The AlignmentResult instance to copy. |
| Math.Matrix4D CDPL.Shape.AlignmentResult.getTransform | ( | ) |
Returns the rigid-body transformation matrix that maps the aligned shape onto the reference shape.
| None CDPL.Shape.AlignmentResult.setTransform | ( | Math.Matrix4D | xform | ) |
Sets the rigid-body transformation matrix.
| xform | The transformation matrix. |
| float CDPL.Shape.AlignmentResult.getScore | ( | ) |
Returns the score of the alignment.
| None CDPL.Shape.AlignmentResult.setScore | ( | float | score | ) |
Sets the score of the alignment.
| score | The alignment score. |
| int CDPL.Shape.AlignmentResult.getReferenceShapeSetIndex | ( | ) |
Returns the index of the reference shape set the aligned shape was matched against.
| None CDPL.Shape.AlignmentResult.setReferenceShapeSetIndex | ( | int | idx | ) |
Sets the index of the reference shape set.
| idx | The reference shape set index. |
| int CDPL.Shape.AlignmentResult.getReferenceShapeIndex | ( | ) |
Returns the index of the reference shape within its shape set.
| None CDPL.Shape.AlignmentResult.setReferenceShapeIndex | ( | int | idx | ) |
Sets the index of the reference shape within its shape set.
| idx | The reference shape index. |
| int CDPL.Shape.AlignmentResult.getAlignedShapeIndex | ( | ) |
Returns the index of the aligned shape.
| None CDPL.Shape.AlignmentResult.setAlignedShapeIndex | ( | int | idx | ) |
Sets the index of the aligned shape.
| idx | The aligned shape index. |
| float CDPL.Shape.AlignmentResult.getOverlap | ( | ) |
Returns the calculated overlap between the reference and the aligned shape (shape-only contribution).
| None CDPL.Shape.AlignmentResult.setOverlap | ( | float | overlap | ) |
Sets the overlap between the reference and the aligned shape (shape-only contribution).
| overlap | The shape overlap value. |
| float CDPL.Shape.AlignmentResult.getColorOverlap | ( | ) |
Returns the calculated overlap between the reference and the aligned shape (color/pharmacophore contribution).
| None CDPL.Shape.AlignmentResult.setColorOverlap | ( | float | overlap | ) |
Sets the overlap between the reference and the aligned shape (color/pharmacophore contribution).
| overlap | The color overlap value. |
| float CDPL.Shape.AlignmentResult.getReferenceSelfOverlap | ( | ) |
Returns the self-overlap of the reference shape (shape-only contribution).
| None CDPL.Shape.AlignmentResult.setReferenceSelfOverlap | ( | float | overlap | ) |
Sets the self-overlap of the reference shape (shape-only contribution).
| overlap | The reference shape self-overlap value. |
| float CDPL.Shape.AlignmentResult.getReferenceColorSelfOverlap | ( | ) |
Returns the self-overlap of the reference shape (color/pharmacophore contribution).
| None CDPL.Shape.AlignmentResult.setReferenceColorSelfOverlap | ( | float | overlap | ) |
Sets the self-overlap of the reference shape (color/pharmacophore contribution).
| overlap | The reference shape color self-overlap value. |
| float CDPL.Shape.AlignmentResult.getAlignedSelfOverlap | ( | ) |
Returns the self-overlap of the aligned shape (shape-only contribution).
| None CDPL.Shape.AlignmentResult.setAlignedSelfOverlap | ( | float | overlap | ) |
Sets the self-overlap of the aligned shape (shape-only contribution).
| overlap | The aligned shape self-overlap value. |
| float CDPL.Shape.AlignmentResult.getAlignedColorSelfOverlap | ( | ) |
Returns the self-overlap of the aligned shape (color/pharmacophore contribution).
| None CDPL.Shape.AlignmentResult.setAlignedColorSelfOverlap | ( | float | overlap | ) |
Sets the self-overlap of the aligned shape (color/pharmacophore contribution).
| overlap | The aligned shape color self-overlap value. |
1.9.1