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DeltaGroupNJUPT / Vina-GPU

A heterogeneous OpenCL implementation of AutoDock Vina
Apache License 2.0
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Multiple-ligand docking #37

Open pnakliang opened 1 year ago

pnakliang commented 1 year ago

I would like to ask if Vina-GPU can perform Multiple ligands docking like Vina? if Yes, how to write the config file or submit the job? I have tried to do it like Vina: Vina-GPU --config config.txt --receptor rep.pdbqt --ligand ligand1.pdbqt ligand2.pdbqt --out test1.pdbqt

it did not work.

syleck commented 1 year ago

I have python-script to run a mssive docking with multiple ligands and/or receptors

emacocucci commented 1 year ago

can you share this python code?

emacocucci commented 1 year ago

Actually I used the options: --ligand_directory arg ligand directory, if virtual screening is needed --output_directory arg output directory, if virtual screening is needed But these do not work. Does it work on your system?

syleck commented 1 year ago

Hello! I`ll try to find it and share

вт, 6 июн. 2023 г. в 22:18, emacocucci @.***>:

Actually I used the options: --ligand_directory arg ligand directory, if virtual screening is needed --output_directory arg output directory, if virtual screening is needed But these do not work. Does it work on your system?

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RJ-Li commented 1 year ago

Actually I used the options: --ligand_directory arg ligand directory, if virtual screening is needed --output_directory arg output directory, if virtual screening is needed But these do not work. Does it work on your system?

Why it doesn't work? Can you perform it correctly now?