Predicting Regioselectivity of Pd-catalysted CH-activations

Getting started

1. git clone https://github.com/juius/regiotm.git
2. pip install -e regiotm[all]
3. Install xtb: conda install xtb
4. [optional] Install ORCA and set relevant environment variables

Run QM workflow from command line:

python regiotm/cli/regiotm-cli.py "CC(=O)Nc1cccc2ccccc12"

Alternatively, the GUI can be started using Docker:

docker-compose -f regiotm/compose.yaml up --build

and accessed at 127.0.0.1:5005/