Metadata-Version: 2.1
Name: medchem
Version: 2.0.2
Summary: Medchem: Molecular filtering for drug discovery.
Author-email: Emmanuel Noutahi <emmanuel@valencediscovery.com>, Hadrien Mary <hadrien@valencediscovery.com>
Project-URL: Source Code, https://github.com/datamol-io/medchem
Project-URL: Bug Tracker, https://github.com/datamol-io/medchem/issues
Project-URL: Documentation, https://medchem-docs.datamol.io/
Classifier: Development Status :: 5 - Production/Stable
Classifier: Intended Audience :: Developers
Classifier: Intended Audience :: Healthcare Industry
Classifier: Intended Audience :: Science/Research
Classifier: Topic :: Scientific/Engineering :: Artificial Intelligence
Classifier: Topic :: Scientific/Engineering :: Bio-Informatics
Classifier: Topic :: Scientific/Engineering :: Information Analysis
Classifier: Topic :: Scientific/Engineering :: Medical Science Apps.
Classifier: Natural Language :: English
Classifier: Operating System :: OS Independent
Classifier: Programming Language :: Python
Classifier: Programming Language :: Python :: 3
Classifier: Programming Language :: Python :: 3.9
Classifier: Programming Language :: Python :: 3.10
Classifier: Programming Language :: Python :: 3.11
Requires-Python: >=3.9
Description-Content-Type: text/markdown
License-File: LICENSE.md
Requires-Dist: typer
Requires-Dist: loguru
Requires-Dist: tqdm
Requires-Dist: numpy
Requires-Dist: lark
Requires-Dist: pandas
Requires-Dist: networkx
Requires-Dist: datamol>=0.10

<div align="center">
    <img src="docs/images/logo.png" height="200px">
    <h3>Medchem - Molecular filtering for drug discovery</h3>
</div>

---

[![PyPI](https://img.shields.io/pypi/v/medchem)](https://pypi.org/project/medchem/)
[![Conda](https://img.shields.io/conda/v/conda-forge/medchem?label=conda&color=success)](https://anaconda.org/conda-forge/medchem)
[![PyPI - Downloads](https://img.shields.io/pypi/dm/medchem)](https://pypi.org/project/medchem/)
[![Conda](https://img.shields.io/conda/dn/conda-forge/medchem)](https://anaconda.org/conda-forge/medchem)
[![PyPI - Python Version](https://img.shields.io/pypi/pyversions/medchem)](https://pypi.org/project/medchem/)
[![license](https://img.shields.io/badge/License-Apache%202.0-blue.svg)](https://github.com/datamol-io/medchem/blob/main/LICENSE)
[![GitHub Repo stars](https://img.shields.io/github/stars/datamol-io/medchem)](https://github.com/datamol-io/medchem/stargazers)
[![GitHub Repo stars](https://img.shields.io/github/forks/datamol-io/medchem)](https://github.com/datamol-io/medchem/network/members)
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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

```bash
micromamba install -c conda-forge medchem

# or using pip
pip install medchem
```

## Documentation

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

## Development lifecycle

### Setup dev environment

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

pip install --no-deps -e .
```

### Tests

You can run tests locally with:

```bash
pytest
```

## License

Under the Apache-2.0 license. See [LICENSE.md](LICENSE.md).
