Investigate pdb2sql v0.5.3 error

Open DaniBodor opened this issue 2 years ago • 3 comments

In pdb2sql v0.5.3 a new check was created that is being triggered by deeprankcore/tools/target.py when the StructureSimilarity object is created.

I have temporarily suppressed it in PR #333. We should investigate whether this error indicates that there is something wrong in the code or not.

The error is the "Atoms not identical in ref and decoy" thing. @NicoRenaud, any ideas/comments on this?

Mar 18 '23 17:03 DaniBodor

@DarioMarzella or @FarzanehParizi , can you explain what the difference is in the newest pdb2sql update and tell me if the fact that this check is failing for deeprankcore is a problem or not.

Mar 20 '23 08:03 DaniBodor

The change in pdb2sql that is causing problems is this one: https://github.com/DeepRank/pdb2sql/pull/82/files

Mar 20 '23 09:03 DaniBodor

This issue is stale because it has been open for 30 days with no activity.

Apr 21 '23 03:04 github-actions[bot]