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New acceptor SMARTS for halogen bond #190

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merged 2 commits into from
Mar 10, 2024
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asiomchen
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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

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cbouy commented Mar 5, 2024

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

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codecov bot commented Mar 5, 2024

Codecov Report

All modified and coverable lines are covered by tests ✅

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

Additional details and impacted files
@@           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 cbouy merged commit 507280b into chemosim-lab:master Mar 10, 2024
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cbouy commented Mar 10, 2024

Thanks for the contribution @asiomchen !

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2 participants