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
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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