diff --git a/.github/workflows/release.yml b/.github/workflows/release.yml index b230cf8..0b42147 100644 --- a/.github/workflows/release.yml +++ b/.github/workflows/release.yml @@ -104,12 +104,11 @@ jobs: - name: Build the wheel and sdist run: python -m build --no-isolation - # NOTE(hadim): disable since the package is not public yet - # - name: Publish package to PyPI - # uses: pypa/gh-action-pypi-publish@release/v1 - # with: - # password: ${{ secrets.PYPI_API_TOKEN }} - # packages-dir: dist/ + - name: Publish package to PyPI + uses: pypa/gh-action-pypi-publish@release/v1 + with: + password: ${{ secrets.PYPI_API_TOKEN }} + packages-dir: dist/ - name: Create GitHub Release uses: softprops/action-gh-release@de2c0eb89ae2a093876385947365aca7b0e5f844 diff --git a/README.md b/README.md index 07b2b8f..db1d9ba 100644 --- a/README.md +++ b/README.md @@ -5,6 +5,14 @@ --- +[![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) [![test](https://github.com/datamol-io/medchem/actions/workflows/test.yml/badge.svg)](https://github.com/datamol-io/medchem/actions/workflows/test.yml) [![release](https://github.com/datamol-io/medchem/actions/workflows/release.yml/badge.svg)](https://github.com/datamol-io/medchem/actions/workflows/release.yml) [![code-check](https://github.com/datamol-io/medchem/actions/workflows/code-check.yml/badge.svg)](https://github.com/datamol-io/medchem/actions/workflows/code-check.yml) @@ -16,6 +24,9 @@ Medchem is a Python library that proposes multiple molecular medchem filters to ```bash micromamba install -c conda-forge medchem + +# or using pip +pip install medchem ``` ## Documentation diff --git a/docs/index.md b/docs/index.md index e023afa..718eca5 100644 --- a/docs/index.md +++ b/docs/index.md @@ -8,6 +8,9 @@ Medchem is a Python library that proposes molecular filters and prioritization r ```bash micromamba install -c conda-forge medchem + +# or using pip +pip install medchem ``` ## Getting Started @@ -24,7 +27,6 @@ When using medchem filters, alerts, and rules to triage a list of drug-like comp Medchem incorporates a comprehensive collection of medchem filters, alerts, and rules that have been developed by the scientific community over the years. We extend our gratitude to all the contributors to these collections and filtering methods. - ### Eli Lilly Medchem Rules Originally proposed in ["Rules for Identifying Potentially Reactive or Promiscuous Compounds" in 2012](https://doi.org/10.1021/jm301008n) by Robert F. Bruns and Ian A. Watson. Medchem is re-using the implementation from .