BDE Flask App

The only tricky dependency here is rdkit, but it can be installed with

conda install -c conda-forge rdkit

The dependencies are therefore

• rdkit
• pandas
• seaborn (for colors)
• flask
• wtforms

To launch a local server:

cd bde_prediction
gunicorn --bind 0.0.0.0:2222 wsgi:app

Then browse to 0.0.0.0:2222 in a web browser

OR

FLASK_APP=wsgi.py flask run

and open localhost:5000

Alternatively, with Docker:

docker build -t bde .
docker run -e PORT=2222 -p 2222:2222 -t bde

Then browse to 0.0.0.0:2222 in a web browser