H9: Fragment Based Descriptor Contribution

IBM / pychemex

Python library for Cheminformatics ML model explainability

Apache License 2.0

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Open Alex-AMC opened 3 years ago

Alex-AMC commented 3 years ago

Wouldn't it be useful to know what part of the molecule contributes to certain parts of the molecule?

Could we run descriptors over each fragment to figure what their contribution would be? Granted this won't work for everything.