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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

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