Notebooks for exercise and reference

electronic laboratory notebook

A collection of notebooks and scripts for the prediction of follow-up compounds in

This jupyter notebook let's you convert sdf to pdb or SMILES to pdbqt file formats for a batch of compounds to perform cheminformatics and drug discovery projects

A useful collection of jupyter notebooks for computational chemists

This repository contains notebooks that will guide you through the process of data preparation and model training to predict chemical properties of compounds represented as SMILES.

User-friendly scripts and notebooks to parse chemistry and biology databases

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

PHP/MySQL-based chemical inventory/Electronic Lab Notebook for chemistry

A collection of Jupyter Notebooks that are designed to teach life science students about deep learning.

Automated Quantum Mechanical Environments (AQME) offers transparent and reproducible workflows available for Jupyter Notebooks and command lines, including: 1) RDKit- and CREST-based conformer generation, 2) QM input file creation, 3) post-processing of QM output files, 4) generation of xTB, DFT and RDKit descriptors. https://aqme.readthedocs.io

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.