Metadata-Version: 2.1
Name: sobo
Version: 0.2.0
Summary: Regioselectivity of the iridium-catalyzed borylation.
Author: Caldeweyher, Eike
Author-email: e.caldeweyher@gmail.com
Requires-Python: >=3.9,<4.0
Classifier: Programming Language :: Python :: 3
Classifier: Programming Language :: Python :: 3.10
Classifier: Programming Language :: Python :: 3.9
Requires-Dist: click (==8.1.3)
Requires-Dist: commonmark (==0.9.1)
Requires-Dist: joblib (==1.2.0)
Requires-Dist: kallisto (==1.0.9)
Requires-Dist: pandas (==1.5.1)
Requires-Dist: pillow (==9.3.0)
Requires-Dist: pygments (==2.13.0)
Requires-Dist: python-dateutil (==2.8.2)
Requires-Dist: pytz (==2022.6)
Requires-Dist: rdkit (==2022.9.1)
Requires-Dist: rich (==12.6.0)
Requires-Dist: scikit-learn (==1.1.1)
Requires-Dist: scipy (==1.9.2)
Requires-Dist: six (==1.16.0)
Requires-Dist: threadpoolctl (==3.1.0)
Description-Content-Type: text/markdown

# Environment setup
Start with setting up a new `conda` virtual environment (venv)

```bash
> conda create --name sobo python=3.9
```

and activate the created venv

```bash
> conda activate sobo
```

# Install dependencies
Get `openbabel` and `xtb` dependencies

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

Then install the SoBo method

```bash
> pip install sobo
```

