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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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