Tool to calculate ADME properties in python.
Project description
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.
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