Hugh Haddox

Thanks @lyskov! @roccomoretti: Thanks for the suggestion to add tests to make sure `beta_jan25` is invoked properly. After discussing it with Frank, we decided to add a test in `tests/sfxn_fingerprint/scores/`,...

Hi @roccomoretti and @lyskov, @fdimaio and I wanted to check with you to see if this PR would be ready to merge. To summarize the changes we've made: - we...

@roccomoretti: I just ran `beautify_changed_files_in_branch.py` and pushed the results. It made a minor change to one of the files. I believe that the beta_jan25 scorefunction does indeed pull in the...

@roccomoretti: regarding the ga_ligand tests, Frank advised me to update the weights files to use genpot weights. I just pushed those updates. Thanks for catching that. Also, it appears that...

@roccomoretti: the updates to the ga_ligand tests have resolved the scoring differences. Now, the reported diffs for these tests show lines of the XMLs where I changed the weights file....

Hi @roccomoretti, just pinging you on this thread in case the notification got buried and in case a reminder would be useful. Thanks!