rdkit.Chem.Subshape.SubshapeAligner

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) returns the distance between two shapes according to the provided metric | source code
ClusterAlignments(mol, alignments, builder, neighborTol=0.1, distMetric=1, tempConfId=1001) clusters a set of alignments and returns the cluster centroid | source code
TransformMol(mol, tform, confId=-1, newConfId=100) Applies the transformation to a molecule and sets it up with a single conformer | source code

Variables | [hide private]
| logger = `RDLogger.logger()`
| __package__ = ``'``rdkit.Chem.Subshape``'``

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