README.md

QSPR_Competition

Predicting compound toxicity for the QSPR Competition in Cheminformatics, WS21, University of Tuebingen

Initial set up

1. git clone https://github.com/Cajac102/QSPR_Competition.git
2. cd QSPR_Competition
3. conda env create -f qspr_comp.yml
   OR
   pip install -r requirements.txt

Making Predictions

( 1. Activate environment: conda activate qspr_comp)
2. Run: python ~/QSPR_Competition/src/models/predict_pLC50.py /path/to/your/sdf
3. Wait a few seconds - the predictions will be stored in a .csv file in your current folder.