medchem
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datamol-io
Molecular filtering for drug discovery.
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Medchem - Molecular filtering for drug discovery
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.
datamol-io