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)¶