Regioselectivity of the iridium-catalyzed borylation.
Project description
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
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