BREAKING CHANGE: mof interface, Graph featurizer, more BU featurizers#422
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kjappelbaum wants to merge 17 commits intomainfrom
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BREAKING CHANGE: mof interface, Graph featurizer, more BU featurizers#422kjappelbaum wants to merge 17 commits intomainfrom
mof interface, Graph featurizer, more BU featurizers#422kjappelbaum wants to merge 17 commits intomainfrom
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kjappelbaum
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mof interface, Graph featurizer, more BU featurizers
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actually, will also require a new release of the |
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December 24, 2022 09:49
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This PR is a large refactoring that basically implements #421 along with some new features.
Refactoring
The main change is that all featurizers need to implement
_featurize,featurizeand (in the case of fittable featurizers) alsofitand_fit.The public methods will accept
MOFobjects, the private ones something else such asStructureorStructureGraph.This will make it easier to reuse previously computed data (e.g. fragmentation or structure graphs) and also makes it easier to implement some other featurizers that are, e.g., based on the structure graph.
New features
Dimensionalityfeaturizer: Returns the dimensionality of the structure graph. Can also be applied on the fragments (but obviously depends on the fragmentation method)BindingSiteFeaturizerandBranchingSiteFeaturizerbased on themoffragmentordefinitions ofbranchingandbindingsitesI think I'll hold off merging for a few more days to test it myself in practice to see if I run into any issues.