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# Bug description
Uni-Dock ver 1.1.2 has unstable behaviour, randomly changing its output without any valid cause. We made the following reproduction case. The behavior is similar to that with a mi…
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I would like to know what publications associate targets and ligands such that the publications explicitly note some interaction/relationship between the pair (not just the target or just the ligand).…
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When running the [example notebook](https://github.com/openforcefield/protein-ligand-benchmark/blob/master/docs/examples/01-protein-ligand-benchmark.ipynb) with the [production data](https://github.co…
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- [x] working on capturing the AA/NNs ids from the molstar nbhd
- [x] add a "toggle structure" visibility eye button to the interface panel when it's done
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The current version requires:
>
> For each complex you want to predict, you need a directory containing the ligand and protein file. For example:
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> ```
> DSDP_dataset
> └───name1
> │ …
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The receptor contains a calcium ion located at its active center. I want to calculate the free energy of a ligand targeting the active center of receptor on the receptor. Can uni-GBSA perform this cal…
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Traceback (most recent call last):
File "/home/yanbosmu/桌面/your_path/mypolygon/bin/polygon", line 8, in
sys.exit(main())
File "/home/yanbosmu/桌面/your_path/mypolygon/lib/python3.9/site-pack…
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There appear to be some issues with how the `run_benchmarks.py` script is written: If each script is supposed to handle a transformation, which may cause issues if this code runs concurrently for mult…
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How do i understand the scores, like aggregate_score, ptm, iptm in the json file?
```
{
"aggregate_score": 0.4387286305427551,
"ptm": 0.7986587285995483,
"iptm": 0.34874609112739563,
"…
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Thank you for this nice library!
I'm have a question re fixing 'broken' Mols by inferring the correct valences and charges that I was hoping `datamol` could fix for me.
If I load NAP structures …