Tested with:
- NVIDIA driver 440.33.01
- CUDA version 10.2
To run:
- get conda
- get chemprop
conda env create -f environment.ymlconda activate chemprop- unzip their data.tar.gz also
python featurization.py data/tox21.csv > tox21.txt./main < tox21.txt
Tested with:
To run:
conda env create -f environment.ymlconda activate chemproppython featurization.py data/tox21.csv > tox21.txt./main < tox21.txt