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dptech-corp / Uni-Dock

Uni-Dock: a GPU-accelerated molecular docking program
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Working with macrocycles / G atoms #37

Open miretchin opened 1 year ago

miretchin commented 1 year ago

Hi Uni-Dock team.

I'm working with some molecules for which carbon rings are broken to model them flexibly.

Apparently this results in large discrepancies in the computed favorability of the binding poses (and, resulting binding poses are not realistic). This might be fixed by upgrading Vina to 1.2.5

What is the most straightforward way to upgrade Vina in this fashion within Uni-Dock? Thanks!

https://github.com/ccsb-scripps/AutoDock-Vina/issues/200

caic99 commented 1 year ago

Hi @miretchin , You can simply apply changes for the corresponding files under unidock folder, and evaluate the patched codes. Contributions are welcomed!

sasaju commented 4 months ago

Hi @miretchin , You can simply apply changes for the corresponding files under unidock folder, and evaluate the patched codes. Contributions are welcomed!

Hello, I recently encountered this problem. Which files should be modified? Can I directly replace the files in the lib folder with the latest ones? https://github.com/ccsb-scripps/AutoDock-Vina/tree/develop/src/lib copy to https://github.com/dptech-corp/Uni-Dock/tree/main/unidock/src/lib Also I want to ask if using AD4 scoring can avoid this problem as I noticed this bug affects vina or vinardo scoring functions.