This repository contains the code for the cheminformatics analysis of Grigalunas, Burhop, Zinken et al.

Please use the build environment file environment.yaml for creating a suitable Python environment using the conda system, e.g.

conda env create -f environment.yaml

The following program land library versions were used in this project:

• jupyterlab 2.2.9
• matplotlib 3.3.2
• numpy 1.19.2
• pandas 1.1.3
• python 3.8.6
• rdkit 2020.03.6
• scikit-learn 0.23.2
• scipy 1.5.2
• seaborn 0.11.0
• pandarallel 1.5.1 (via pip)