coltfox / molecular-properties

Flask app that gets various properties of a molecule provided in SMILES format.

Flask app that gets various properties of a molecule provided in SMILES format.

Running the program

1. Install anaconda
2. Create conda environment from the provided .yaml conda env create --file environment.yaml
3. Activate the environment conda activate cenv
4. Set the FLASK_APP environment variable (Powershell): $env:FLASK_ENV = "development"
5. Run the flask app flask run