allow compute_irmsd_fast to process multiple chain pdbs

DeepRank / pdb2sql

Fast and versatile biomolecular structure PDB file parser using SQL queries

https://pdb2sql.readthedocs.io

Apache License 2.0

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allow compute_irmsd_fast to process multiple chain pdbs #79

Closed LilySnow closed 1 year ago

LilySnow commented 2 years ago

I added chain_pairs = ['AB:C', 'C:D'] option to compute_izone() function to allow compute_irmsd_fast() to process multiple chains. Testing cases are added to unittest.

Remaining issues:

compute_irmsd_pdb2sql() should also be changed accordingly
10-min tutorial needs to be updated accordingly

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.

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.

github-actions[bot] commented 1 year ago

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