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Hello! I am new-ish to this kind of thing, but when I run
```
squidpy.gr.ligrec()
```
from `squidpy` (https://squidpy.readthedocs.io/en/stable/api/squidpy.gr.ligrec.html), it says it pulls inform…
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This model is ready for testing. If you are assigned to this issue, please try it out using the CLI, Google Colab and DockerHub and let us know if it works!
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# Discussion Document
It'd be great to have a chemical JSON format in the RDKit. We're collecting ideas here.
Please include ideas and/or pointers to other attempts at this in the comments below…
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This model is ready for testing!
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This model is ready for testing. If you are assigned to this issue, please try it out using the CLI, Google Colab and DockerHub and let us know if it works!
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## Change term
* Submitter: @jegelewicz
* Justification (why is this change necessary?): The definition of MaterialSample is essentially the same as that for PreservedSpecimen. Members of the Arct…
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**Is your feature request related to a problem? Please describe.**
I have tried to prepare a system containing 4 disulfide bridges, however SS-bridge parameters were not in the output parameter file.…
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I am trying to use openff's parameters in my simulations using OpenMM. However, I am getting error that my ligand parameters (coming from openff-toolkit) have a different lj14scale scaling than openMM…
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Hi Folks,
**Is your feature request related to a problem? Please describe.**
Feature/documentation request
We are running simulations of various SARS-CoV-2 proteins. There are certain simulat…
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Dear SEEKR2 team,
I recently ran some SEEKR2 simulations of a protein looking at Ca binding to different EF hands. I came across a few issues when it comes to analyzing the results. They are descri…