Repository: connorcoley/rdchiral (language: python)

Issue:
return atoms that change in reaction



Discussion / hints:

Fix patch:
diff --git a/.github/workflows/python-publish.yml b/.github/workflows/python-publish.yml
new file mode 100644
index 0000000..87ad6b5
--- /dev/null
+++ b/.github/workflows/python-publish.yml
@@ -0,0 +1,32 @@
+# This workflow will upload a Python Package using Twine when a release is created
+# For more information see: https://help.github.com/en/actions/language-and-framework-guides/using-python-with-github-actions#publishing-to-package-registries
+
+name: Upload Python Package
+
+on:
+  push:
+    branches:
+      - master
+    
+jobs:
+  deploy:
+
+    runs-on: ubuntu-latest
+
+    steps:
+    - uses: actions/checkout@v2
+    - name: Set up Python test
+      uses: actions/setup-python@v2
+      with:
+        python-version: '3.x'
+    - name: Install dependencies
+      run: |
+        python -m pip install --upgrade pip
+        pip install setuptools wheel twine
+    - name: Build and publish
+      env:
+        TWINE_USERNAME: __token__
+        TWINE_PASSWORD: ${{ secrets.PYPI_API_TOKEN }}
+      run: |
+        python setup.py sdist bdist_wheel
+        twine upload dist/*
diff --git a/README.md b/README.md
index b16b6c5..b2fcff9 100644
--- a/README.md
+++ b/README.md
@@ -1,3 +1,5 @@
+[![PyPI version](https://badge.fury.io/py/rdchiral.svg)](https://badge.fury.io/py/rdchiral)
+
 # rdchiral
 Wrapper for RDKit's RunReactants to improve stereochemistry handling
 
diff --git a/setup.py b/setup.py
index 016fd53..1996408 100644
--- a/setup.py
+++ b/setup.py
@@ -5,7 +5,7 @@
 
 setuptools.setup(
     name="rdchiral",
-    version="1.0.0",
+    version="1.1.0",
     author="Connor Coley",
     author_email="ccoley@mit.edu",
     description="Wrapper for RDKit's RunReactants to improve stereochemistry handling",
@@ -19,4 +19,4 @@
         "Operating System :: OS Independent",
     ],
     python_requires='>=3.5',
-)
\ No newline at end of file
+)


Test patch:
diff --git a/.github/workflows/python-publish-to-test.yml b/.github/workflows/python-publish-to-test.yml
new file mode 100644
index 0000000..7a1f8ce
--- /dev/null
+++ b/.github/workflows/python-publish-to-test.yml
@@ -0,0 +1,29 @@
+# This workflow will upload a Python Package using Twine when a release is created
+# For more information see: https://help.github.com/en/actions/language-and-framework-guides/using-python-with-github-actions#publishing-to-package-registries
+
+name: Upload Python Package test
+
+on: push
+
+jobs:
+  deploy:
+
+    runs-on: ubuntu-latest
+
+    steps:
+    - uses: actions/checkout@v2
+    - name: Set up Python test
+      uses: actions/setup-python@v2
+      with:
+        python-version: '3.x'
+    - name: Install dependencies
+      run: |
+        python -m pip install --upgrade pip
+        pip install setuptools wheel twine
+    - name: Build and publish
+      env:
+        TWINE_USERNAME: __token__
+        TWINE_PASSWORD: ${{ secrets.TEST_PYPI_API_TOKEN }}
+      run: |
+        python setup.py sdist bdist_wheel
+        twine upload --repository testpypi dist/*