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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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[VIP] Bug fix and improvement in DSSP version check #506

Closed juminlee closed 1 year ago

pckroon commented 1 year ago

@juminlee Many thanks for your help in finding and fixing this :) With a bit of help from @fgrunewald (if he gets me a pdb file) I can take over making tests for this.

fgrunewald commented 1 year ago

@pckroon I'll dig out some files. We should also make sure to fix #364 or at least consider it again.

fgrunewald commented 1 year ago

@pckroon I would suggest we work with what we already have. The integration tests tier-0 contain 4 proteins that cover most of the essential secondary structure elements. That was in fact the idea of having these. Since the directories contain all we need (e.g. PDB, ref.ssd) why not simply use that. Then we only need to get a hold of different dssp versions.

pckroon commented 1 year ago

Excellent plan. I hope I can take a look at it later this week, but I won't make any promises...

pckroon commented 1 year ago

Thanks again @juminlee for bringing this to our attention, and taking charge in this PR! :)