Package rdkit :: Package Chem :: Package FeatMaps :: Module FeatMapUtils
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Module FeatMapUtils

source code

Classes [hide private]
  MergeMethod
  MergeMetric
  DirMergeMode
Functions [hide private]
 
__copyAll(res, fm1, fm2)
no user-serviceable parts inside
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GetFeatFeatDistMatrix(fm, mergeMetric, mergeTol, dirMergeMode, compatFunc)
NOTE that mergeTol is a max value for merging when using distance-based merging and a min value when using score-based merging.
source code
 
familiesMatch(f1, f2) source code
 
feq(v1, v2, tol=1e-4) source code
 
MergeFeatPoints(fm, mergeMetric=MergeMetric.NoMerge, mergeTol=1.5, dirMergeMode=DirMergeMode.NoMerge, mergeMethod=MergeMethod.WeightedAverage, compatFunc=familiesMatch)
NOTE that mergeTol is a max value for merging when using distance-based merging and a min value when using score-based merging.
source code
 
CombineFeatMaps(fm1, fm2, mergeMetric=MergeMetric.NoMerge, mergeTol=1.5, dirMergeMode=DirMergeMode.NoMerge)
the parameters will be taken from fm1
source code
 
_test() source code

Imports: copy, range, FeatMaps


Function Details [hide private]

MergeFeatPoints(fm, mergeMetric=MergeMetric.NoMerge, mergeTol=1.5, dirMergeMode=DirMergeMode.NoMerge, mergeMethod=MergeMethod.WeightedAverage, compatFunc=familiesMatch)

source code 


NOTE that mergeTol is a max value for merging when using distance-based
merging and a min value when using score-based merging.

returns whether or not any points were actually merged