This is a sample Git project for the Linington Lab, presentation Aug. 19, 2020. This is now updated.

Presentation materials have been added to the repository. Please see Git, GitHub, and Version Control - Aug 19 2020.pdf. The recorded Zoom meeting is available for viewing on YouTube at https://youtu.be/0CuWCZkDRnc.

Requires the RDKit, which is easiest to install using conda. Here is how to create a conda virtual environment with RDKit installed.

conda create -n chemutil -c conda-forge rdkit

Make sure to activate this environment.

conda activate chemutil

This will create a copy of the Python code to the virtual environments bin folder.

python setup.py install

Install pytest

conda install pytest

This will create a sym-link and update the CLI with code changes.

python setup.py develop