Package rdkit :: Package Chem :: Package Subshape :: Module SubshapeAligner :: Class SubshapeAligner
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Class SubshapeAligner

source code

object --+
         |
        SubshapeAligner

Instance Methods [hide private]
 
GetTriangleMatches(self, target, query)
this is a generator function returning the possible triangle...
source code
 
_checkMatchFeatures(self, targetPts, queryPts, alignment) source code
 
PruneMatchesUsingFeatures(self, target, query, alignments, pruneStats=None) source code
 
_checkMatchDirections(self, targetPts, queryPts, alignment) source code
 
PruneMatchesUsingDirection(self, target, query, alignments, pruneStats=None) source code
 
_addCoarseAndMediumGrids(self, mol, tgt, confId, builder) source code
 
_checkMatchShape(self, targetMol, target, queryMol, query, alignment, builder, targetConf, queryConf, pruneStats=None, tConfId=1001) source code
 
PruneMatchesUsingShape(self, targetMol, target, queryMol, query, builder, alignments, tgtConf=-1, queryConf=-1, pruneStats=None) source code
 
GetSubshapeAlignments(self, targetMol, target, queryMol, query, builder, tgtConf=-1, queryConf=-1, pruneStats=None) source code
 
__call__(self, targetMol, target, queryMol, query, builder, tgtConf=-1, queryConf=-1, pruneStats=None) source code

Inherited from object: __delattr__, __format__, __getattribute__, __hash__, __init__, __new__, __reduce__, __reduce_ex__, __repr__, __setattr__, __sizeof__, __str__, __subclasshook__

Class Variables [hide private]
  triangleRMSTol = 1.0
  distMetric = 1
  shapeDistTol = 0.2
  numFeatThresh = 3
  dirThresh = 2.6
  edgeTol = 6.0
  coarseGridToleranceMult = 1.0
  medGridToleranceMult = 1.0
Properties [hide private]

Inherited from object: __class__

Method Details [hide private]

GetTriangleMatches(self, target, query)

source code 
this is a generator function returning the possible triangle
matches between the two shapes