Wrapping up in-progress work | Coverage tool JW – Would be willing to merge this today AD – Based on my new understanding of OFFTK (that from_file, from_file_obj, and from_object do different things), the previous results may not be what we thought they were. So I worked on this some more, but there’s more work to be done. Also, I’m finding more interesting cases of failed comparisons, which I could write up. (General) – AD will work on polishing this with his remaining time, and documenting how JW can re-run the toolkit molecule comparison to start debugging the different categories of failures.
Coverage-based feature reduction --> Ready for review? AD – This is ready for review+merge. JW – I’ll take over this branch + PR, and will review + merge it when ready. AD – This also doesn’t process molecules until they’re needed for a test, and handles datasets as dict-like objects containing the raw bytes of each record, instead of loading+processing the all molecules at once.
Safely handling multicomponent, or otherwise unusual SMILES Not necessary to do everything – We’d be happy to just get multicomponent filtering. AD will not work on this, and instead work on wrapping up the coverage tool + providing instrucitons to rerun his analysis.
Stereo issues (#1011) discussion Multicomponent molecule input
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