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
-
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C implementation of chemprop
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