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Dear Dr Oleg Trott,
One of my Vina error message asked me to report to you via github. So here is all the information requested by the error message.
Version : AutoDock Vina v1.2.5
Computeur …
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Hello,
I am using AutoDock Vina and I am facing an issue stating that "ERROR: Affinity map for atom type O_A is not present." How should I handle this issue? I prepared my ligands with meeko package.…
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Hello
I'm trying to install autodock Vina , and got this error .
``Boost library is not installed in this conda environment`` also ``Boost library location was not found``
I've installed `` …
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Hi,
I am using AutoDock 4 for covalent docking. I wonder - is it possible to provide as input a pdbqt file with multiple ligands included, and later parse the dlg output accordingly? If so - what …
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Hello
I am score a receptor ligand complex with the original Vina binary and with oddt and I get different number for the inter- hydrogen term which also leads to difference for he affinity value
…
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According to the AutoDock Vina paper (Trott & Alson, 2010), the optimization is done based on $c = c_{inter}+c_{intra}$, not $c_{inter}$ only. The output order is the same manner.
https://github.co…
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Hi @diogomart,
I'm trying to optimize Vina parameters to get better agreement with experiment for docked binding energies of small molecules to cyclodextrins. To do this, I'd like to be able to tak…
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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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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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I got Err-11:CL_BUILD_PROGRAM_FAILURE when I do Run on the executable file.
How can I fix it.