rdkit.Chem.FeatMaps.FeatMapUtils module

rdkit.Chem.FeatMaps.FeatMapUtils.CombineFeatMaps(fm1, fm2, mergeMetric=0, mergeTol=1.5, dirMergeMode=0)

the parameters will be taken from fm1

class rdkit.Chem.FeatMaps.FeatMapUtils.DirMergeMode

Bases: object

NoMerge = 0

Sum = 1

classmethod valid(dirMergeMode)

Check that dirMergeMode is valid

rdkit.Chem.FeatMaps.FeatMapUtils.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.

rdkit.Chem.FeatMaps.FeatMapUtils.MergeFeatPoints(fm, mergeMetric=0, mergeTol=1.5, dirMergeMode=0, mergeMethod=0, compatFunc=<function familiesMatch>)

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

class rdkit.Chem.FeatMaps.FeatMapUtils.MergeMethod

Bases: object

Average = 1

UseLarger = 2

WeightedAverage = 0

classmethod valid(mergeMethod)

Check that mergeMethod is valid

class rdkit.Chem.FeatMaps.FeatMapUtils.MergeMetric

Bases: object

Distance = 1

NoMerge = 0

Overlap = 2

classmethod valid(mergeMetric)

Check that mergeMetric is valid

rdkit.Chem.FeatMaps.FeatMapUtils.familiesMatch(f1, f2)

rdkit.Chem.FeatMaps.FeatMapUtils.feq(v1, v2, tol=0.0001)