Jupyter Dock is a set of Jupyter Notebooks for performing molecular docking protocols interactively, as well as visualizing, converting file formats and analyzing the results.

Squonk platform and computational notebook

rdKit basics (provided jupyter notebooks are custom curated and will help the users to start working on rdKit)

Do you want integrate Chemaxon knime nodes in Jupyter Notebook. This repo contains the knime workflows, and jupyter notebooks that used for demonstration during #ChemAxon #UGM2022

An electronic lab notebook based on react and django.

Container for easily running RDKit + Chem packages with Jupyter notebooks, in Python 3

With the rise of deep learning models and the successful result showing in different domains (such as Computer vision and Natural language processing)researchers and laboratories of chem-informatics try to apply these techniques in drug design and discovery. recently,the application of Deep Learning in this area of research has made a good progr…

Data analysis scripts and notebooks for interfacial polyelectrolyte molecular dynamics simulations using Gromacs.

An exercise in the form of a Jupyter Notebook with describes how to use Python, pandas, and RDkit to enumerate isosteric replacements of a given drug-like chemical structure.