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This is what I get when I run this on a GPU with cuda version 11.2:
```
Traceback (most recent call last):
File "/project2/andrewferguson/berlaga/drugdiscovery/run_chai.py", line 60, in
out…
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I have strange testing errors related to pdb_dimred. I don't know if you will be able to reproduce them, the problem might be the version of new packages, since I am testing on a frensh installation o…
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Some of the entities in KB have non-derivable short_forms, that is: KB uses a short_form that cannot be derived again by pdb. Now this may or may not be a problem, but at least I wanted to point it ou…
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See https://github.com/ihmwg/IHMCIF/pull/104 for details
- [x] Add `_struct.pdbx_structure_determination_methodology` and the corresponding vocab table
- [x] Add `ihm_ordered_model`
- [x] Add …
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This task has two steps:
- [x] Complete and merge initial notebook, started in the PR #57 by [luis-sribeiro](https://github.com/luis-sribeiro).
- [ ] Adapt this notebook to showcase how to simulate …
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In our work to use pyIATI in the test runner for the v2.03 IATI schema work, we [test that failing files fail for an expected reason](https://github.com/IATI/IATI-Schemas/blob/cfddcae13f10a2b632ab6647…
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SPICE 2 is close to finished, which means this is a good time to discuss possible additions for version 3. Here are some ideas to get things started.
- **Nonbonded interactions between amino acids…
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@milot-mirdita @martin-steinegger
Hi, thank you for developing such an amazing tool. I had some problems using foldseek.
1、I often cluster protein structure datasets using the following command…
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Hello, I appreciate your excellent work. I am also attempting to train this model on a larger dataset and have started with the CrossDocked2020-v1.3 dataset, which has an RMSD < 2A. This dataset alrea…
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Hello I run the firststage command. But I got an error:
`FileNotFoundError:[Error 2] No such file or directory"/pycontrast/data/NTURGBD/NTURGBD/nturgb+d_rgb_warped_correction/S013C003P037R001A049/WRG…