SimBio

using --batch option to dock several hundred molecules

1

I am dealing with several hundred ligands in pdbqt format stored in a directory. Could you please give me a clue on how can I do the docking in the...

installation problem/ running interface python : No module named 'torch' (How to install torch and its dependencies properly?)

1

Hi, I followed the readme to install the DiffDock-L as follows: conda env create --file environment.yml conda activate diffdock However, when I tried running the "interface" python I faced the...

Colab crashes due to error in Install dependencies step

1

Hello, I am encountering some incompatibility issues between package versions that are preventing the Colab code from running properly (see below). I suspect that the problem may be related to...

issue with the string related to ligands name

1

Dear @Fabohack and @mokarrom, I am trying to use MPI-vina with a library of ligands that each have a relatively long name ("Z14154231-1633-Ena_SSD10_pH7.4.pdbqt" for example). As I run the gridEngineJobScript.sh,...