mosdef-hub / foyer

A package for atom-typing as well as applying and disseminating forcefields

https://foyer.mosdef.org

MIT License

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Update smarts string for ester groups #429

Closed daico007 closed 3 years ago

daico007 commented 3 years ago

PR Summary:

Update smarts string for opls_468 to be more specific (related to #427). Also update reference for opls_465 to opls_469. Will also try to add a test case for this in a later commit. Also add smarts string for opls_490 (ethoxy carbon)

PR Checklist

[ ] Includes appropriate unit test(s)
[x] Appropriate docstring(s) are added/updated
[x] Code is (approximately) PEP8 compliant
[x] Issue(s) raised/addressed?

codecov[bot] commented 3 years ago

Codecov Report

Merging #429 (f077cb2) into master (099c4ce) will not change coverage. The diff coverage is n/a.

:exclamation: Current head f077cb2 differs from pull request most recent head fe2ba88. Consider uploading reports for the commit fe2ba88 to get more accurate results

@@           Coverage Diff           @@
##           master     #429   +/-   ##
=======================================
  Coverage   73.84%   73.84%           
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  Files          17       17           
  Lines        1839     1839           
=======================================
  Hits         1358     1358           
  Misses        481      481

daico007 commented 3 years ago

i think this PR should have addressed the atomtying issues for pegda molecule (charge + specific hydrogens). Pending test and this should be ready to go.

justinGilmer commented 3 years ago

Actually, @daico007 there are 2 tests are failing due to version number changes. After that, its g2g

justinGilmer commented 3 years ago

/azp run

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