Tutorials to learn how to work with the RDKit
☆309Mar 19, 2023Updated 3 years ago
Alternatives and similar repositories for rdkit-tutorials
Users that are interested in rdkit-tutorials are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- RDKit related blog posts, notebooks, and data.☆154Jan 24, 2026Updated 3 months ago
- The official sources for the RDKit library☆3,431Updated this week
- ☆11Apr 29, 2024Updated 2 years ago
- TeachOpenCADD: a teaching platform for computer-aided drug design (CADD) using open source packages and data☆1,002May 12, 2026Updated last week
- Practical Cheminformatics Tutorials☆1,245May 2, 2026Updated 2 weeks 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.
- A curated list of Cheminformatics libraries and software.☆864Mar 15, 2024Updated 2 years ago
- Practical Cheminformatics Blog Posts☆73Feb 10, 2026Updated 3 months ago
- Some useful RDKit functions☆228Apr 30, 2026Updated 2 weeks ago
- rdKit basics (provided jupyter notebooks are custom curated and will help the users to start working on rdKit)☆38Oct 13, 2025Updated 7 months ago
- Rapid construction of chemical pipelines in interactive notebooks and cli usage☆13Sep 27, 2024Updated last year
- Conda build recipe for the rdkit☆50Jan 11, 2022Updated 4 years ago
- Molecular Processing Made Easy.☆534Jun 10, 2024Updated last year
- rdkit总结与实践☆253Jul 12, 2020Updated 5 years ago
- Interactive molecule viewer for 2D structures☆254Dec 27, 2025Updated 4 months 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.
- Message Passing Neural Networks for Molecule Property Prediction☆2,365Apr 24, 2026Updated 3 weeks ago
- Molecular De Novo design using Recurrent Neural Networks and Reinforcement Learning☆335Jul 20, 2021Updated 4 years ago
- A collection of cheminformatics scripts that use rdkit☆73Jul 1, 2022Updated 3 years ago
- A deep learning framework for molecular docking☆915Feb 26, 2026Updated 2 months ago
- Fast calculation of hydrogen-bond strengths and free energy of hydration of small molecules.☆115Dec 5, 2025Updated 5 months ago
- MoleculeKit: Your favorite molecule manipulation kit☆236Updated this week
- Democratizing Deep-Learning for Drug Discovery, Quantum Chemistry, Materials Science and Biology☆6,746Mar 2, 2026Updated 2 months ago
- RDKit integration to SQLAlchemy☆10Oct 6, 2020Updated 5 years ago
- ☆27Sep 1, 2021Updated 4 years ago
- Managed Kubernetes at scale on DigitalOcean • AdDigitalOcean Kubernetes includes the control plane, bandwidth allowance, container registry, automatic updates, and more for free.
- OpenChem: Deep Learning toolkit for Computational Chemistry and Drug Design Research☆741Nov 26, 2023Updated 2 years ago
- A curated list of resources for machine learning for small-molecule drug discovery☆240Nov 25, 2023Updated 2 years ago
- RDKit Tools for the IPython Notebook☆46Oct 16, 2018Updated 7 years ago
- These files are meant to accompany "What are our models really telling us? A practical tutorial on avoiding common mistakes when buildin…☆13May 22, 2013Updated 12 years ago
- RDKit wrapper☆50Apr 9, 2024Updated 2 years ago
- Materials from the 2016 RDKit UGM☆41Jan 9, 2017Updated 9 years ago
- A package to identify matched molecular pairs and use them to predict property changes.☆285Jan 25, 2026Updated 3 months ago
- Benchmarks for generative chemistry☆518Feb 11, 2024Updated 2 years ago
- Molecule Validation and Standardization☆183Apr 16, 2020Updated 6 years ago
- Managed Kubernetes at scale on DigitalOcean • AdDigitalOcean Kubernetes includes the control plane, bandwidth allowance, container registry, automatic updates, and more for free.
- Scoring of shape and ESP similarity with RDKit☆235Aug 19, 2025Updated 9 months ago
- A python package for chemical space visualization.☆152Apr 6, 2026Updated last month
- Python package for graph neural networks in chemistry and biology☆802Nov 1, 2023Updated 2 years ago
- A tool for retrosynthetic planning☆828Apr 13, 2026Updated last month
- ☆373May 24, 2025Updated 11 months ago
- Simple RDKit molecule editor GUI using PySide☆176May 3, 2026Updated 2 weeks ago
- A set of tools to rank molecular pairs by their similarity to components of co-crystal reported in the CSD.☆11Jan 14, 2022Updated 4 years ago