prepare for release

datamol-io · Oct 1, 2023 · ee976fd · ee976fd
1 parent 9ee009a
commit ee976fd
Show file tree

Hide file tree

Showing 3 changed files with 19 additions and 7 deletions.
diff --git 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
@@ -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
@@ -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 <https://github.com/IanAWatson/Lilly-Medchem-Rules>.