The CAS API supports workflow integration, chemical research, machine learning, and cheminformatics. Learn more about workflow integration solutions from CAS Custom Services℠.
The Juyter Notebook files in this demo are meant to demonstrate how to invoke the CAS API in a server-to-server use case. For this case, the API implements the 'Client Credentials Flow' as described here: Client Credentials Flow
You will need an installation of Python and pip pre-installed. This project uses Python 3.13.
First, create a virtual environment in the same directory within which the notebook files (.ipynb) reside:
python -m venv .venvActivate the virtual environment. On a linux-based system, do this:
source .venv/bin/activateOn a Windows system, do this:
.\.venv\Scripts\activate.ps1
Finally, install the dependencies that are defined in the requirements file:
pip install -r requirements.txtYou will need a tool or an IDE that can execute Jupyter Notebooks. VS Code and Pycharm are examples. You will also need to ensure that the Python environment for the tool you choose has been set to the virtual environment that you created in the previous steps. For example, in VS Code, enter 'CNTRL-SHIFT P' and select 'Python: Interpreter' and then select your virtual environment. Once that is done, you should be able to execute the sections of the notebook files.