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marrink-lab / vermouth-martinize

Describe and apply transformation on molecular structures and topologies
Apache License 2.0
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Fix a typo in pdb.py that causes DSSP to fail #524

Closed juminlee closed 1 year ago

juminlee commented 1 year ago

There is a typo in pdb.py which causes DSSP to fail. #348

pckroon commented 1 year ago

Alright! CI had a bit of a hickup yesterday, but nothing a restart didn't fix. I also notice we accumulated some lint in the code, but that's someone else's problem.

Could I still ask you to add an insertion_code attribute to one of the nodes in vermouth/tests/pdb/test_write_pdb.py:dummy_system, and modify the expected outputs for test_conect and test_write_success_missing_pos in the same file? That way it can't go wrong again :)

juminlee commented 1 year ago

I added an insertion_code attribute to the last node.