github.com/datamol-io/medchem @2.1.0

<img src="https://github.com/datamol-io/medchem/raw/2.1.0/docs/images/logo.png" height="200px">
<h3>Medchem - Molecular filtering for drug discovery</h3>

Medchem is a Python library that proposes multiple molecular medchem filters to a wide range of use cases relevant in a drug discovery context.

Installation

micromamba install -c conda-forge medchem

# or using pip
pip install medchem

Documentation

Visit https://medchem-docs.datamol.io/.

Development lifecycle

Setup dev environment

micromamba create -n medchem -f env.yml
micromamba activate medchem

pip install --no-deps -e .

Tests

You can run tests locally with:

pytest

License

Under the Apache-2.0 license. See LICENSE.md.

Citation