Initial Setup:
- clone this repo
- create a conda environment:
conda create -c rdkit -n chem rdkit(on Windows, this will all be in the Anaconda Prompt) - activate your environment with
conda activate chem - install flask:
pip install flask - install flask-excel
pip install Flask_Excel - install flask-session
pip install Flask_Session export FLASK_APP=cheminformatics.py
Add PAINs script
git clone https://github.com/IanAWatson/Lilly-Medchem-Rules- move the contents of the folder to LillyMedchemRules and delete empty folder 'Lilly-Medchem-Rules'
- install docker and ensure that it is running
- pull the pains image:
docker pull ianwatson/lilly_medchem_rules:v1.2
Set up Export Data Folder
- add a folder called export_data under app/data directory. This is where exported data csv files will be stored to access for export
And to run the site locally:
flask run
To run tests:
- install pytest
- with the conda environment activated,
python -m pytest