Describe the problem.

The installation was done exactly as in the docs, with the addition of
sudo apt install libgl1-mesa-glx.

The following code was then run:

python3 -m taps.run --app docking --app.smi-file-name-ligand data/docking/dataset_orz_original_1k.csv --app.receptor data/docking/1iep_receptor.pdbqt --app.tcl-path data/docking/set_element.tcl.

There appears to be an IOError not being able to find the run_dir. The exact error message and apparent fix are attached as files.

error.txt

How did you install and run the code?

conda create --name taps-docking python=3.11
conda activate taps-docking
conda install -c conda-forge -c bioconda autodock-vina libglu mgltools vmd
python3 -m pip install -e .[docking]
export MGLTOOLS_HOME=$CONDA_PREFIX
python3 -m taps.apps.docking.data --output data/docking/
conda install libsqlite
sudo apt install libgl1-mesa-glx

python3 -m taps.run --app docking     --app.smi-file-name-ligand data/docking/dataset_orz_original_1k.csv     --app.receptor data/docking/1iep_receptor.pdbqt     --app.tcl-path data/docking/set_element.tcl

Version

v0.2.0

Python Version

3.11.9

OS and Platform

x86 Linux