openadmet-toolkit contains helpful toolkit functionality for the large scale ADMET modelling conducted as part of the OpenADMET project.
Much of the functionality is focused around data scraping, cleaning, screening and preparation for downstream machine learning workflows. Additional one-off workflows related to functionality used directly by the OpenADMET team are also contained in this repo. You can see a demonstration of some toolkit functionality in our Example Tutorials and Google Colab. More developed functionality for machine learning is contained in the OpenADMET Models repo.
Note
This repo is under very active development and should be considered not production ready. Use at your own risk!
This library is made available under the MIT open source license.
The development version of openadmet-toolkit can be installed directly from the main branch of this repository.
First install the package dependencies using mamba:
mamba env create -f devtools/conda-envs/openadmet_toolkit.yamlThe openadmet-toolkit library can then be installed via:
python -m pip install -e --no-deps .
The OpenADMET development team.
Copyright (c) 2025, OpenADMET Models Contributors
OpenADMET is an Open Molecular Software Foundation hosted project.