Skip to content
New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

Fix PDBQT supplier #99

Merged
merged 12 commits into from
Nov 17, 2022
Merged

Fix PDBQT supplier #99

merged 12 commits into from
Nov 17, 2022

Conversation

cbouy
Copy link
Member

@cbouy cbouy commented Nov 15, 2022

Keeps hydrogens from the input PDBQT file instead of replacing them with RDKit-generated ones.

@codecov
Copy link

codecov bot commented Nov 16, 2022

Codecov Report

Merging #99 (4dad51a) into master (aded38f) will increase coverage by 0.31%.
The diff coverage is 100.00%.

@@            Coverage Diff             @@
##           master      #99      +/-   ##
==========================================
+ Coverage   94.90%   95.22%   +0.31%     
==========================================
  Files           9        9              
  Lines        1041     1088      +47     
==========================================
+ Hits          988     1036      +48     
+ Misses         53       52       -1     
Impacted Files Coverage Δ
prolif/molecule.py 100.00% <100.00%> (+0.83%) ⬆️
prolif/utils.py 99.18% <100.00%> (+0.14%) ⬆️

Help us with your feedback. Take ten seconds to tell us how you rate us. Have a feature suggestion? Share it here.

@cbouy cbouy merged commit 49e1f74 into master Nov 17, 2022
@cbouy cbouy deleted the pdbqt-fix branch November 17, 2022 00:40
This pull request was closed.
Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment
Labels
None yet
Projects
None yet
Development

Successfully merging this pull request may close these issues.

1 participant