conda create --name ToxTwentyCast python=3.7
conda activate ToxTwentyCast
conda install pandas
conda install sklearn
conda install selfies
conda install -c conda-forge 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 <selfie mol> <model path>
python Predicciones.py [C][C][O][C][=C][C][=C][N] /outputs/best_model