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openadmet_toolkit

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OpenADMET toolkit for large scale ADMET modelling, focused around data scraping, cleaning, screening and preparation for downstream machine learning workflows.

Getting started

See the documentation here: https://openadmet-toolkit.readthedocs.io/en/latest/

List of available functionality

  • Chemoinformatics (canonicalisation, reaction analysis, retrosynth)
  • Database scraping (ChEMBL curation, PubChem Bioassay processing)
  • Structural analysis (Cofolding pose prediction)

Copyright

Copyright (c) 2024, OpenADMET contributors.

Acknowledgements

Project based on the Computational Molecular Science Python Cookiecutter version 1.10.

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Toolkit for large scale ADMET modelling

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