A simple Jupiter notebook that walks through a basic QSAR for a small chemical sdf file
This example has a good amount of dependencies to run. The first major dependency is the anaconda python distribution.
Instructions will by provided for using a MacOS computer
brew install anaconda
source /bin/activate
conda init
conda install rdkit
pip3 install jupyter
pip3 install numpy
pip3 install sklearn
Running is simple. After the dependencies are in places, open the jupter notebook how you please and run the cells sequentially
The notebook can be exported to html for easier viewing with the command line arguement:
jupyter nbconvert qsar-example.ipynb --to html --output (output_name).html