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Hi!
How can I run new predictions for unseen data (with no experimental pK)? It seems the `process_and_predict.py` script requires a dataset with pK values, and everything is hardcoded to use exist…
tlhr updated
2 months ago
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We need to implement test(s) for the following scenario:
## Description
…
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Hello,
I am experiencing an issue when running the rbdock command with the following parameters:
```shell
rbdock -i .sd -o -r -p dock.prm -n 50
```
The command results in the following err…
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Hi, @mattragoza I installed LiGAN successfully. But when I run pytest tests, there is a lot of errors occurred:
```
.............
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _…
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As mentioned in #95 we should only focus on datasets that already have a GVPL dataset created
- Once the dataset is created DO NOT retrain on a new dataset, otherwise this will mess up which proteins…
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Hello everyone,
I am currently trying to integrate molsimplify into my project. I followed the instructions in the README file to install molsimplify using pip. However, when I attempted to add a l…
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Two ligands were docked against one protein. Only one combination is showing in "select combination for MD" section.
https://user-images.githubusercontent.com/105837333/217566333-e5a235ab-6825-44e5…
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Meeting follows on from July 2021 meeting at #47.
**When**: Tue Aug 3rd 2pm London (BST).
**Where**: https://ucl.zoom.us/j/98754959307
**Recording**:
**Actions from Last Time**
- [x] July me…
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Hi!
It is a really good library!
I am currently using this library to visualize structures of protein-ligand complexes. I have all proteins in the A chain while ligands in the B chain. To color t…
EBGU updated
2 months ago
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### My Question is...
I am currently working on a project involving a protein-ligand complex that is embedded in a membrane and contains LPH atoms. I've noticed that my topology file seems to differ …