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This step follows on from Issue #2 where you will have prepared your ligands from SMILES strings using Gypsum-DL. For this virtual screen I have used the [SARS-CoV2 helicase - holo complex, nsp13](htt…
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**Describe the bug**
Running a quantum cluster growth calculation terminates with what appears to be a an issue reading structures.
**To Reproduce**
`crest solute.xyz --qcg solvent.xyz --nsolv 10…
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I would like to seek your assistance in using MedusaDock to optimize protein-ligand structures. Specifically, I am uncertain about the process of converting docking results obtained from Vina into inp…
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Definition | Parents
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The initial attachment of a membrane or protein to a target membrane. Docking requires only that the proteins come close enough to interact and adhere.
Should this …
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Gelis et al (https://doi.org/10.1002/anie.201103980) make a very good case that residues A104, F206, V260, S263, S264, and T279 are involved in ligand binding of n-amyl butyrate in OR2AG1. The article…
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Hallo all,
Let's say that I have a protein to which I would like to dock multiple different proteins but always in a 1:1 ratio.
there is a way to provide a list in the fasta file so that the first…
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In the documentation it appears `--splitinto` was a possible flag such that `babel bigfile.sdf -osdf --splitinto 3` yielded **"bigfile1.sdf, bigfile2.sdf and bigfile3.sdf".** In the updated documentat…
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Hi pcmap! may I know how to cite pcmap? Thanks!
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Collecting vina
Using cached vina-1.2.5.tar.gz (89 kB)
Installing build dependencies ... done
Getting requirements to build wheel ... done
Preparing metadata (pyproject.toml) ... done
Req…
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Hi PaddleHelix,
During reproducing, I found out the json files related to **posebuster** dataset are actually the same as pdbbind, is that right?
Besides, I was also wondering how to using **the s…