adme-py

adme-py 💊

adme-py is a Python package that leverages open-source tools such as rdkit to generate Absorption, Distribution, Metabolism, and Excretion (and sometimes including Toxicity) summaries for molecules.

It seeks to mimic the outputs provided by commonly-used tools such as SwissADME and others but is not restricted to a web application and can be imported or used through the command-line. This allows for nicer integration between other Python scripts.

Installation 🪛

To install adme-py run the following:

pip install adme-py

or install from github directly with:

pip install git+https://github.com/mcnaughtonadm/adme-py.git

How to Run 🏃

To run adme-py in it's most basic form, you can do the following:

from adme_py import ADME

summary = ADME("Cc1ccccc1").calculate()

summary.properties["physiochemical"]["tpsa"]

License 📜

The code in this package is licensed under the MIT License.