The official sources for the RDKit library

Search by SMILES of interest and highlight Scaffolds (Rs)

**Search-by-SMILES** uses **RDKit** and **Pandas** to search and highlight molecular substructures in an Excel dataset, visualizing results in a grid and saving them as an image.

Molecular graph representation

A powerful cheminformatics and molecule rendering toolbelt for JavaScript, powered by RDKit .

This repository contains all the course materials that are used in the "Chemo-informatics and computational drug design" course teaches at the University of Antwerp (Belgium)

MolEnc: a molecular encoder using rdkit and OCaml.

moldrug (AKA mouse) is a Python package for drug-oriented optimization on the chemical space ​

Lightweight RDKit images for production deployment

⚛️ RDKit Python Wheels on PyPI. 💻 pip install rdkit

Ruby GEM for RDKit (cheminformatics toolkits)

This project trains a Morgan Fingerprint model to predict lipophilicity.

Showcase of Redis integration with Python FastAPI framework supported by Pydantic as API backend for RDKit: Open-Source Cheminformatics Software

Descriptive analysis and QSAR modelling for tox_21 datasets

Interactif molecule representations / drawing as react components

Select materials to output molecules similar to the target molecule with MCTS Solver and Genetic Programming.

RDKit blog

Interaction Fingerprints for protein-ligand complexes and more

A Windows GUI software for performing machine learning (ML) tasks in chemistry.

pytoda - PaccMann PyTorch Dataset Classes. Read the docs: https://paccmann.github.io/paccmann_datasets/