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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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Automatic Protonation States via PropKa #453

Open fgrunewald opened 1 year ago

fgrunewald commented 1 year ago

Apparently the popular propka group has a functional python package. We could leverage this to automatically set pronation states in martinize. https://github.com/jensengroup/propka

pckroon commented 1 year ago

Cool, excellent idea. We need to be sure to add the appropriate citation if we implement a Processor for this.

fgrunewald commented 1 year ago

@pckroon for sure. I was thinking this could be a useful hacktoberfest task also?

pckroon commented 1 year ago

Great plan. I might pick it up myself in October, if no-one else claims it.