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()
  __package__ = 'rdkit.Chem.Subshape'

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