Adding functional group data to SMILES dataset, and using it to improve toxicity predictions.
ipython notebooks using Google Colab. The notebooks are split up into formatting and the model training (still working on the latter).
Adapted from https://pubmed.ncbi.nlm.nih.gov/33929906/ and https://cfpub.epa.gov/si/si_public_record_report.cfm?Lab=NCCT&dirEntryId=340732.