The official sources for the RDKit library
☆3,590Sep 15, 2026Updated this week
Alternatives and similar repositories for rdkit
Users that are interested in rdkit are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Democratizing Deep-Learning for Drug Discovery, Quantum Chemistry, Materials Science and Biology☆7,003Aug 20, 2026Updated 3 weeks ago
- Open Babel is a chemical toolbox designed to speak the many languages of chemical data.☆1,383Updated this week
- Message Passing Neural Networks for Molecule Property Prediction☆2,466Sep 1, 2026Updated 2 weeks ago
- a molecular descriptor calculator☆481Feb 7, 2024Updated 2 years ago
- Molecular Sets (MOSES): A Benchmarking Platform for Molecular Generation Models☆989Jul 8, 2024Updated 2 years ago
- AI Agents on DigitalOcean Gradient AI Platform • AdBuild production-ready AI agents using customizable tools or access multiple LLMs through a single endpoint. Create custom knowledge bases or connect external data.
- TeachOpenCADD: a teaching platform for computer-aided drug design (CADD) using open source packages and data☆1,069Sep 1, 2026Updated 2 weeks ago
- Tutorials to learn how to work with the RDKit☆314Mar 19, 2023Updated 3 years ago
- Open Drug Discovery Toolkit☆471Dec 13, 2022Updated 3 years ago
- Molecular Processing Made Easy.☆550Sep 9, 2026Updated last week
- Robust representation of semantically constrained graphs, in particular for molecules in chemistry☆864May 17, 2025Updated last year
- A curated list of Cheminformatics libraries and software.☆886Mar 15, 2024Updated 2 years ago
- Python wrapper for the PubChem PUG REST API.☆515Sep 8, 2025Updated last year
- A tool for retrosynthetic planning☆894Apr 13, 2026Updated 5 months ago
- The Chemistry Development Kit☆605Sep 7, 2026Updated last week
- Wordpress hosting with auto-scaling - Free Trial Offer • AdFully Managed hosting for WordPress and WooCommerce businesses that need reliable, auto-scalable performance. Cloudways SafeUpdates now available.
- Benchmarks for generative chemistry☆533Feb 11, 2024Updated 2 years ago
- Semiempirical Extended Tight-Binding Program Package☆842Updated this week
- OpenMM is a toolkit for molecular simulation using high performance GPU code.☆1,976Updated this week
- A deep learning framework for molecular docking☆974Jun 29, 2026Updated 2 months ago
- A package to identify matched molecular pairs and use them to predict property changes.☆301Jun 3, 2026Updated 3 months ago
- The Open Forcefield Toolkit provides implementations of the SMIRNOFF format, parameterization engine, and other tools. Documentation avai…☆414Updated this week
- AutoDock Vina☆1,069Aug 11, 2026Updated last month
- Molecular De Novo design using Recurrent Neural Networks and Reinforcement Learning☆335Jul 20, 2021Updated 5 years ago
- A curated list of Python packages related to chemistry☆1,441Sep 21, 2025Updated 11 months ago
- Managed hosting for WordPress and PHP on Cloudways • AdManaged hosting for WordPress, Magento, Laravel, or PHP apps, on multiple cloud providers. Deploy in minutes on Cloudways by DigitalOcean.
- OpenChem: Deep Learning toolkit for Computational Chemistry and Drug Design Research☆753Nov 26, 2023Updated 2 years ago
- Official Python client for accessing ChEMBL API☆449Mar 24, 2026Updated 5 months ago
- Interaction Fingerprints for protein-ligand complexes and more☆540Aug 1, 2026Updated last month
- Universal cheminformatics toolkit, utilities and database search tools☆406Updated this week
- Open-Source Quantum Chemistry – an electronic structure package in C++ driven by Python☆1,222Updated this week
- Code for 10.1021/acscentsci.7b00572, now running on Keras 2.0 and Tensorflow☆561Mar 24, 2023Updated 3 years ago
- Practical Cheminformatics Tutorials☆1,309Aug 22, 2026Updated 3 weeks ago
- Implementation of DiffDock: Diffusion Steps, Twists, and Turns for Molecular Docking☆1,572May 2, 2025Updated last year
- Implementation of the Paper "Learning Continuous and Data-Driven Molecular Descriptors by Translating Equivalent Chemical Representations…☆250Apr 13, 2023Updated 3 years ago
- Deploy on Railway without the complexity - Free Credits Offer • AdConnect your repo and Railway handles the rest with instant previews. Quickly provision container image services, databases, and storage volumes.
- ☆377May 24, 2025Updated last year
- Open-source foundation of the user-sponsored PyMOL molecular visualization system.☆1,741Jul 25, 2026Updated last month
- ⚛️ RDKit Python Wheels on PyPI. 💻 pip install rdkit☆138Sep 3, 2026Updated 2 weeks ago
- Protein-Ligand Interaction Profiler - Analyze and visualize non-covalent protein-ligand interactions in PDB files according to 📝 Schake,…☆715Jul 3, 2026Updated 2 months ago
- Jupyter widget to interactively view molecular structures and trajectories☆927Feb 2, 2026Updated 7 months ago
- Molecule Validation and Standardization☆187Apr 16, 2020Updated 6 years ago
- MDAnalysis is a Python library to analyze molecular dynamics simulations.☆1,650Sep 3, 2026Updated 2 weeks ago