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Hi,
I'm interested in capturing the exact state of the receptor after flexible docking.
It seems there is no description about that on docs, but is there any way to do that with vina?
If not…
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### Issue summary
### Steps to reproduce
Dear developer,
I am a beginner in this area and have tested using examples in [example colab notebook](https://colab.research.google.com/drive/1QYo5Q…
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What a great job! Only the SDF files of small molecules are output in the "results/user_predictions_small" folder when I infer with the example code:
`python -m inference --protein_ligand_csv data/…
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My docking experiments of OSM-S-106 vs all crystal structures of Plasmodium kinases supports PKA (protein kinase A) as the top target (PDB 5kbf).
OSM-S-106 was docked into the ligand binding site w…
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Docking simulators give a useful although rather janky metric for how an antibody would potentially bind to the target antigen. Most of these tools generate thousands of possible configurations and th…
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Hi all!
For my project, I wish to describe the protein-ligand interactions between Mur Ligase and a known inhibitor, and hopefully, use this information to modify the molecule to extend its spectr…
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Opened issue to list here other Python libraries to be checked.
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Hi, today I run AutoDock-GPU and I got this error:
```
*** buffer overflow detected ***: terminated
Aborted (core dumped)
```
Here is the command I used to run AutoDock-GPU:
`~/AutoDock-GPU/…
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### Issue summary
I want to execute covalent docking based virtual screening followed by ROC/enrichment / validation experiments
### Steps to reproduce
****
I am unable to understand few things …
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**Description**
Please describe the behavior you would like added to Interchange.
Dear Dev team,
Currently, the packmol features within Interchange or Evaluator enable the solvation and random …