rdkit.Chem.Subshape.SubshapeAligner

Package rdkit :: Package Chem :: Package Subshape :: Module SubshapeAligner |
[hide private]
[frames] | no frames]

# 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=1, 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