Chemical cartridge for reactions and molecules.
Use docker-compose.yaml to set up service or do installation by yourself. Password, user and port can be changed in docker-compose.yaml
docker-compose up -d
Set up your virtual environment, activate it, go into CGRdb directory and do:
pip install -U -e .
Please use jupyter notebooks from examples folder to upload data and test functionality, other documentation in progress.
All data required for examples are in dataset folder.
Results can be reproduced with Test class from CGRdb.tests. It contains two methods Test.test_reactions() and Test.test_mols(), for testing CGR results use Test.test_mols(cgr=True)