Package rdkit :: Package Chem :: Package Subshape :: Module SubshapeAligner

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# Module SubshapeAligner

source code

Classes | [hide private]

| SubshapeAlignment
| SubshapeDistanceMetric
| SubshapeAligner

Functions | [hide private]

_getAllTriangles(pts, orderedTraversal=False) | source code

GetShapeShapeDistance(s1, s2, distMetric) | source code

ClusterAlignments(mol, alignments, builder, neighborTol=0.1, distMetric=SubshapeDistanceMetric.PROTRUDE, tempConfId=1001) | source code

TransformMol(mol, tform, confId=-1, newConfId=100) Applies the transformation to a molecule and sets it up with... | source code

Variables | [hide private]

| logger = `RDLogger.logger()`

Imports: RDLogger, Chem, Geometry, numpy, Alignment, SubshapeObjects

Function Details | [hide private]

### TransformMol(mol, tform, confId=-1, newConfId=100)

source code

    Applies the transformation to a molecule and sets it up with
    a single conformer