MultiCTox :Template for Submission of Manuscripts to American Chemical Society Journals
- python==3.9.13
- numpy==1.19.5
- pandas==1.5.3
- scikit_learn==1.2.1
- torch==1.13.1
- torch-geometric == 2.0.4
##Model set download address:https://huggingface.co/seyonec/PubChem10M_SMILES_BPE_450k
##The folder data contains the data set hERG-60/hERG-70,Cav1.2-60/Cav1.2-70,Nav1.5-60/Nav1.5-70.
##In the main function we marked how to modify the data set.
##Our parameter modifications can be made in config.py.
python main.py