Comments (7)
@diogomart
I managed to fix the issue on my end. I had the same scirpt and config as @mbilaltayyab. I switched over to my Ubuntu VM and with a bash script also had the same error
So, I went back and instead of converting my SMILES to pdbqt, I converted SDFs. And it seemed to work.
Originally I used
"$ obabel -i smi smiles.smi -o sdf -O out.sdf -m -h --gen3d"
to convert my SMILES
And now I am using
"for i in *.sdf; do obabel $i -O $i -h; done"
"for i in *.sdf; do obabel $i -O $i --gen3d; done"
"for i in *.sdf; do obminimize -ff MMFF94 -n 1000 $i; done"
"obabel *.sdf -omol2 -m"
"obabel *.mol2 -opdbqt -m"
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Can you post the ligand and conf.txt?
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Would have to look at the actual ligand and receptor PDBQT to see what's going on.
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Having the exact same problem. Same script, similar setup. Reinstalled Vina and AutodockTools, no difference
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@mbilaltayyab Did you convert your ligands from SMILES to pdbqt?
I had done that before and gotten the same error, just downloaded my ligands again as SDF this time, added charges, converted 3d, minimized energy, converted to mol2 then pdbqt. And it seemed to work
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@pamochi can you post the input files and all parameters and options so i can reproduce on my end?
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