sobo 0.2.0

Regioselectivity of the iridium-catalyzed borylation.

Environment setup

Start with setting up a new conda virtual environment (venv)

> conda create --name sobo python=3.9

and activate the created venv

> conda activate sobo

Install dependencies

Get openbabel and xtb dependencies

> conda install -c conda-forge openbabel
...
> conda install -c conda-forge xtb
...

Then install the SoBo method

> pip install sobo