Closed alyferryhalo closed 9 months ago
Hi @alyferryhalo,
It seems like the issue you're experiencing is due to the SECSE environment variable not being correctly set. This variable is essential for the script to locate necessary files. To fix this, you can set the SECSE environment variable to the correct path of your SECSE installation. Based on the file paths you've provided, you should set it like this:
export SECSE=/Users/alisagorislav/Documents/SECSE/secse/
Additionally, ensure to set vironment variable of AutoDock Vina for docking:
export VINA=/absolute/path/to/AutoDockVINA
Replace the paths with the actual location of the AutoDock Vine on your system.
You can add this line to your shell's startup script (like .bashrc or .zshrc) to make this change permanent. After setting this, try running the script again:
python run_secse.py --config /Users/alisagorislav/Documents/SECSE/demo/phgdh_demo_vina.ini
Best, Chong
After running demo via command
python run_secse.py --config /Users/alisagorislav/Documents/SECSE/demo/phgdh_demo_vina.ini
I got an error:How to fix it?