OpenADMET toolkit for large scale ADMET modelling, focused around data scraping, cleaning, screening and preparation for downstream machine learning workflows.
See the documentation here: https://openadmet-toolkit.readthedocs.io/en/latest/
- Chemoinformatics (canonicalisation, reaction analysis, retrosynth)
- Database scraping (ChEMBL curation, PubChem Bioassay processing)
- Structural analysis (Cofolding pose prediction)
Copyright (c) 2024, OpenADMET contributors.
Project based on the Computational Molecular Science Python Cookiecutter version 1.10.