The combination of Python and the cheminformatics toolkit RDKit has opened up so many ways to explore chemistry on a computer. Jupyter — named for the three languages, Julia, Python, and R — ties interactivity and visualization together, creating wonderful environments (Notebooks and JupyterLab) to carry out, share and reproduce research, including:
“data cleaning and transformation, numerical simulation, statistical modeling, data visualization, machine learning, and much more.”
—https://jupyter.org
At this year’s annual RDKit UGM (User Group Meeting), Cédric Bouysset shared a tutorial explaining how to create a grid of molecules that you can interact with, using his “mols2grid“:
