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DeepRank / pdb2sql

Fast and versatile biomolecular structure PDB file parser using SQL queries
https://pdb2sql.readthedocs.io
Apache License 2.0
24 stars 12 forks source link

Iss76 nico #80

Closed NicoRenaud closed 1 year ago

NicoRenaud commented 2 years ago

changed get_contact_atoms so that it can accepts multiple chains

github-actions[bot] commented 2 years ago

This PR is stale because it has been open for 14 days with no activity. Remove stale label or comment or this will be closed in 7 days.

LilySnow commented 2 years ago

Thanks. Some comments:

  1. Could you specify in the doc string an example of chain_pairs so that the users know how to input them. For example, chain_pairs = ['ABC:DE', 'B:F'].
  2. Can you also update test_structureSimilarity.py file for this? I updated it here: https://github.com/DeepRank/pdb2sql/pull/79/files#diff-731cd0407862802953b6f9bf4eb3459561ada44b10c2c9a3189e521b3915bf33 You can also find the test data there.
NicoRenaud commented 1 year ago

@LilySnow I've made the change you suggested, if you are ok with the code please merge this PR and then merge your PR

github-actions[bot] commented 1 year ago

This PR is stale because it has been open for 14 days with no activity. Remove stale label or comment or this will be closed in 7 days.

github-actions[bot] commented 1 year ago

This PR was closed because it has been inactive for 7 days since being marked as stale.