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ccsb-scripps / AutoDock-Vina

AutoDock Vina
http://vina.scripps.edu
Apache License 2.0
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what is AutoDock Vina 36dd023-mod ? #347

Open Yannlefrancois opened 1 month ago

Yannlefrancois commented 1 month ago

Hello everyone, I'm currently running a small VS screening campaign on my local work station. and I've noticed Vina output this message "AutoDock Vina 36dd023-mod" along with "WARNING: At low exhaustiveness, it may be impossible to utilize all CPUs.". I'm completly ok with the second one, but i dont know what the first one is but i cant find anything about it in previous issue.

I'm using parellel to parellize my docking (obviously) and i'm using a redhat distribution on linux, and i've installed vina through conda.

Does anyone know what that message mean ?

Best wishes, Yann

rwxayheee commented 1 month ago

Hello @Yannlefrancois This is likely because you installed Vina from conda very recently. 36dd023 looks like a commit ID from here: https://github.com/conda-forge/vina-feedstock The repository is not maintained by us.

You can also get the source codes and pre-compiled executables from this repository: https://github.com/ccsb-scripps/AutoDock-Vina/releases

vina_1.2.5_linux_x86_64 will give you AutoDock Vina v1.2.5 vina_1.2.5_mac_aarch64 was the only one that was built separately and will give you AutoDock Vina v1.2.5-17-gda92a68

Yannlefrancois commented 1 month ago

hello @rwxayheee Thank you very much, I did indeed install vina through conda. I usually compile it but i got a new machine and wanted to do stuff quickly, i'm glad it's just that

rwxayheee commented 1 month ago

Hi @Yannlefrancois Thanks again for posting the issue. Myself and a lead developer of this project (@diogomart ) are now maintainers of https://github.com/conda-forge/vina-feedstock. I'm a bit unfamiliar with the existing recipes but I could look at the versioning when I get a chance. I appreciate the work done by the other current maintainers. If possible, I wish to have the major and minor version (like 1.2.5) printed, and optionally note any changes if there's modification after the release.