conda create --name ToxTwentyCast python=3.7
conda activate ToxTwentyCast
conda install pandas
conda install openpyxl
pip install sklearn
pip install selfies
pip install wandb
conda install pytorch>=1.6 cudatoolkit=10.2 -c pytorch
pip install 'simpletransformers==0.48.6'
pip install 'transformers==3.3.1'
python TTCBin.py <modelo seyonec> <epochs>
python TTCBin.py s160k 15
's50k' == 'seyonec/BPE_SELFIES_PubChem_shard00_50k'
's70k' == 'seyonec/BPE_SELFIES_PubChem_shard00_70k'
's120k' == 'seyonec/BPE_SELFIES_PubChem_shard00_120k'
's150k' == 'seyonec/BPE_SELFIES_PubChem_shard00_150k'
's160k' == 'seyonec/BPE_SELFIES_PubChem_shard00_160k'
python Predicciones.py i <selfie mol> <model path>
python Predicciones.py f <path to file> <model path>
i
for individual testing
f
for file testing (.xlsx)
python Predicciones.py i [C][C][O][C][=C][C][=C][N] /outputs/best_model
python Predicciones.py f my_test.xlsx /outputs/best_model