pstjohn / ysi_prediction_flask

A flask app to support ysi prediction online

Flask App for YSI prediction

Now live at https://ysi.ml.nrel.gov/

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 update submodules (add new compounds)

git submodule foreach git pull origin master

To launch a local server:

cd ysipred
gunicorn --bind 0.0.0.0:2222 main:app

Then browse to 0.0.0.0:2222 in a web browser

To deploy new changes to website

heroku container:login
heroku container:push web --app ysipred
heroku container:release web --app ysipred