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Hi! I am trying to generate molecules based on MTOR and MEK1 as written in the Github repo, but I am missing the `ligand_smiles.txt` for both protein, as stated in the `scoring_definition.csv`. Are bo…
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Hello,
I'm trying to use AutoDock-GPU to dock a protein with several thousand very short (4nt) nucleic acid strands, and I want to make sure I'm using all of my GPU's resources to get through them qu…
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Thanks for this great job.
The example 7v11.pdb contains two ligands, OQO and CIT. However, ‘inference.ligand=OQO‘ targets only one ligand. How should I specify both at the same time? I have tried …
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I've run into issues with the docking procedure, using codes from [here](https://github.com/asapdiscovery/asapdiscovery/blob/main/examples/docking_and_scoring.ipynb).
I was docking a new ligand into …
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@ConorFWild says that combi-soaks are handled already in XCA and have been tested with Jasmin's dataset (private DENV target on staging) but @tdudgeon says that the CIF parsing in the collator and ali…
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Hi Mol* community,
I'm trying to programmatically draw custom interactions between atoms at runtime. In the documentation.
For example I want to connect O6 of G 24 from chain A and N3 of C 27 fro…
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```
I would appreciate it if you can help me. Not sure how to fix it.
> tensor
Flu09 updated
2 weeks ago
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A common feature request is to ask which targets a given ligand can bind to. This might be convenient if a given group has a molecule on hand and wants to see what they could do with it.
This would…
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Dear nicheNetR Team,
Following my nichnetr analysis, I have generated a list of target genes and I am interested in assigning pathways to these genes. Could you kindly advise if there is a function…
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Hi
I was wondering if one can use groamcs-ramd to get binding events instead of unbinding. Is it possible to change the parameters in which the ligand approaches the binding site instead of getti…