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chemosim-lab / ProLIF

Interaction Fingerprints for protein-ligand complexes and more
https://prolif.readthedocs.io
Apache License 2.0
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New acceptor SMARTS for halogen bond #190

Closed asiomchen closed 6 months ago

asiomchen commented 7 months ago

New default pattern for acceptor in XBAcceptot/XBDonor to recognize also carbonyles (and other species with double or aromatic bonds), as mentioned in #189 , below is the compassion between old and new pattern

obraz

cbouy commented 7 months ago

Hi and thanks for raising the issue and submitting a PR 🙌 Will try to review it quickly in the coming days but sounds sensible to me

codecov[bot] commented 7 months ago

Codecov Report

All modified and coverable lines are covered by tests :white_check_mark:

Project coverage is 95.24%. Comparing base (095798d) to head (56758e4). Report is 1 commits behind head on master.

Additional details and impacted files ```diff @@ Coverage Diff @@ ## master #190 +/- ## ======================================= Coverage 95.24% 95.24% ======================================= Files 20 20 Lines 1409 1409 ======================================= Hits 1342 1342 Misses 67 67 ```

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cbouy commented 6 months ago

Thanks for the contribution @asiomchen !