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Hi,
After applying Calvados on the test file hnRNPA1S, I encountered issues when trying to regenerate a full-atom model from the MD results. For some reason, the C-alpha atoms in the structured regio…
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I'm using the cli to prepare metalloproteins for docking, however, it seems to have issues with some metals:
`RuntimeError: Element Na doesn't have an implemented covalent radius, which was require…
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a number box can take a symbol and it becomes '0'
a symbol box takes float and it becomes 'symbol float'
I don't see the point in that, I don't consider it a feature. It makes more sense to me t…
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Hello!
I'm currently using Interchange to save my openmm system to gromacs file types. The atom types in my topology are lost when doing this--I'd love to see this preserved!
Any tips?
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We can currently produce `application/xml` and `text/calendar`. However, an RSS / Atom feed might also be useful in some cases. Perhaps we can consider adding `application/rss+xml` and / or `applicati…
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Hello,
Would be great to be able to turn a folder of media files into a RSS / atom feed for syncing with an app (e.g: AntennaPod on Android).
In rust's world, I found https://github.com/passy/p…
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Currently adding a default values is highly complicated tho it's a very common use case.
The proposal is to add this api:
```
```
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@bowheart Thank you very much this wonderful library. At least my first impressions are that it's amazing. I'm in the process of learning it, but I think I have a pretty good overview.
I had a ques…
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not sure if this is a bug, or a feature that's missing or that I just couldn't find it
I used obabel ( up to version 2.4.1 ) to convert smiles with explicitly defined heavy atom protonation ([CH],…
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