Comments (3)
Yannlefrancois
commented on July 30, 2024
A bit more data,
I ran the docking on all my ligand it fails for most of them, but the one i did not fail are
29 41 53 56 66 114 120 157 229 233
i've added in this second zip all the results as well as the file for all the ligands, the error message is the same everytime
Hope this helps
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rwxayheee
commented on July 30, 2024
Hi @Yannlefrancois
The ligands (Ligand_Library/${number}.pdbqt) do not have valid coordinates.
To generate 3D conformers, consider adding 3D coordinates in RDKit, 3D structure generation in obabel or similar software. You may view or try to visualise some of them for a quick check. The ligand PDBQT files have to be at least visualisable to be used for docking.
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Yannlefrancois
commented on July 30, 2024
Hi @rwxayheee, Thanks a lot.
I'll be working on that ASAP
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