We're deep in the underdocumented space now. Sorry about that. Here's an attempt to provide some at least sense of what these things mean. This is going from (old) memory and a quick skim of the code... hopefully I don't make any egregious errors.
mergeMetric is the metric used to determine whether or not two feature points will be combined into a single point. These use the the mergeTol - NoMerge means don't merge points at all - Distance means combine points that are less than mergeTol apart - Overlap means combine points that have an overlap more than mergeTol (the feature map itself computes this with GetFeatFeatScore()) dirMergeMode is not used (thankfully) mergeMethod is a parameter to MergeFeatPoints, which CombineFeatMaps calls. The default value is to use the weighted average of the features to determine the location and weight of the replacement feature. The other two possibilities are Average (does a non-weighted average) and UseLarger which just keeps the location and weight of the feature point with the larger weight. does that help? -greg On Wed, May 6, 2020 at 5:27 PM Tim Dudgeon <tdudgeon...@gmail.com> wrote: > I'm trying to use the FeatureMaps functionality in RDKit (described here > http://rdkit.blogspot.com/2017/11/using-feature-maps.html) and have a > question on the parameters for CombineFeatMaps. > > See here: > > http://rdkit.org/docs/source/rdkit.Chem.FeatMaps.FeatMapUtils.html?highlight=combinefeatmaps#rdkit.Chem.FeatMaps.FeatMapUtils.CombineFeatMaps > > In particular what is the meaning of the 'mergeMetric' param (Distance > vs. Overlap) and the 'dirMergeMode' param (NoMerge vs. Sum). And there > is a class for MergeMethod that seems relevant but that is not part of > the parameters for CombineFeatMaps. > > Thanks > Tim > > > > _______________________________________________ > Rdkit-discuss mailing list > Rdkit-discuss@lists.sourceforge.net > https://lists.sourceforge.net/lists/listinfo/rdkit-discuss >
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