Repo and package improvements (#24)

.github/workflows/tests.yaml

@@ -8,10 +8,10 @@ jobs:
     name: Style, mypy, pytest
     steps:
     - uses: actions/checkout@v3
-    - name: Set up Python 3.7
+    - name: Set up Python 3.10
       uses: actions/setup-python@v3
       with:
-        python-version: 3.7
+        python-version: "3.10"
     - name: Install Dependencies
       run: pip install -e .[dev,rdkit]
     - name: Check black

README.md

@@ -5,7 +5,7 @@
 This repository contains various chemistry-related Python utilities used in the RXN universe.
 For general utilities not related to chemistry, see our other repository [`rxn-utilities`](https://github.com/rxn4chemistry/rxn-utilities).
 
-The documentation can be found [here](https://rxn4chemistry.github.io/rxn-chemutils/).
+The code is available on GitHub ([link](https://github.com/rxn4chemistry/rxn-chemutils)) and the documentation can be found [here](https://rxn4chemistry.github.io/rxn-chemutils/).
 
 ## System Requirements
 
@@ -14,7 +14,7 @@ It has been tested on the following systems:
 + macOS: Big Sur (11.1)
 + Linux: Ubuntu 18.04.4
 
-A Python version of 3.6 or greater is recommended.
+A Python version of 3.7 or greater is recommended.
 
 ## Installation guide
 
@@ -35,6 +35,4 @@ conda install -c conda-forge rdkit
 
 # Install RDKit from Pypi
 pip install rdkit
-# for Python<3.7
-# pip install rdkit-pypi
 ```

setup.cfg

@@ -10,18 +10,22 @@ long_description_content_type = text/markdown
 classifiers =
     Operating System :: OS Independent
     Programming Language :: Python :: 3
-    Programming Language :: Python :: 3.6
+    Programming Language :: Python :: 3.7
+    Programming Language :: Python :: 3.8
+    Programming Language :: Python :: 3.9
+    Programming Language :: Python :: 3.10
+    Programming Language :: Python :: 3.11
 
 [options]
 package_dir =
     = src
 packages = find_namespace:
-python_requires = >= 3.6
+python_requires = >= 3.7
 zip_safe = False
 include_package_data = True
 install_requires =
     attrs>=21.2.0
-    click>=7.0,<8.1.4
+    click>=7.0
     rxn-utils>=1.1.9
 
 [options.packages.find]
@@ -41,11 +45,7 @@ dev =
     pytest>=5.3.4
     types-setuptools>=57.4.17
 rdkit =
-    # install RDKit. This is not as a setup dependency in order not to install it
-    # in downstream packages and avoid potential conflicts with the conda
-    # installation of RDKit
-    rdkit-pypi>=2021.3.2 ; python_version<"3.7"
-    rdkit>=2022.3.4 ; python_version>="3.7"
+    rdkit>=2022.3.4
 
 [options.entry_points]
 console_scripts =