rdKit basics (provided jupyter notebooks are custom curated and will help the users to start working on rdKit)
☆37Oct 13, 2025Updated 4 months ago
Alternatives and similar repositories for rdkit_tutorials
Users that are interested in rdkit_tutorials are comparing it to the libraries listed below
Sorting:
- ChEMBL Similarity Search☆18Nov 28, 2020Updated 5 years ago
- ☆66Feb 16, 2021Updated 5 years ago
- Common molecule fragments for visualization in Avogadro☆17Feb 6, 2026Updated 3 weeks ago
- ☆10Apr 29, 2024Updated last year
- RDKit related blog posts, notebooks, and data.☆153Jan 24, 2026Updated last month
- ☆10Sep 25, 2019Updated 6 years ago
- Snippets for common computer-aided drug design tasks☆10Oct 17, 2017Updated 8 years ago
- Data repository for pkasolver☆12Mar 28, 2022Updated 3 years ago
- ☆11Apr 22, 2024Updated last year
- Data and analysis scripts for understanding molecular entropies, including conformer flexibility☆12Mar 29, 2021Updated 4 years ago
- Paper for release☆11Sep 24, 2021Updated 4 years ago
- fast functionalisation of molecules☆39Nov 8, 2021Updated 4 years ago
- A cross-platform application for visualization of molecular databases.☆33Mar 5, 2023Updated 2 years ago
- Code associated with "A Deep-Learning View of Chemical Space Designed to Facilitate Drug Discovery"☆23Feb 1, 2022Updated 4 years ago
- ☆13Sep 4, 2021Updated 4 years ago
- ☆12Oct 21, 2018Updated 7 years ago
- DENOPTIM is a software package for de novo design and virtual screening of functional molecules of any kind.☆38Updated this week
- The repository for the course "Machine Learning in Drug Design" taught at the Jagiellonian University in 2023. The page is hosted by the …☆24May 26, 2023Updated 2 years ago
- Generative models of chemical data for PaccMann^RL☆13Jun 2, 2023Updated 2 years ago
- Blood–Brain Barrier Penetration Prediction Enhanced by Uncertainty Estimation☆12Feb 24, 2022Updated 4 years ago
- ☆101Feb 24, 2025Updated last year
- Supporting models and data to doi 10.1021/acs.jcim.1c01163☆15Oct 11, 2022Updated 3 years ago
- ☆14Jul 5, 2022Updated 3 years ago
- Repository of Jupyter Notebooks on Colab, Binder and Huggingface for Bio, Chemistry and Physics☆13Jul 29, 2023Updated 2 years ago
- ☆13Dec 18, 2019Updated 6 years ago
- Compilation of chemoinformatics and machine learning techniques☆62Jul 20, 2025Updated 7 months ago
- AARON (An Automated Reaction Optimizer for New catalysts) automates DFT optimizations of TS structures for asymmetric catalytic reactions…☆16Jan 12, 2021Updated 5 years ago
- Store your chemical data in a single file!☆12May 7, 2025Updated 9 months ago
- A collection of Jupyter Notebooks that are designed to teach life science students about deep learning.☆161Sep 9, 2025Updated 5 months ago
- cime public repository☆32Jan 12, 2023Updated 3 years ago
- ABC of chemoinformatics☆20Aug 3, 2018Updated 7 years ago
- ☆14Jul 6, 2023Updated 2 years ago
- Generate images of molecules and their properties for use in presentations and reports☆44Jul 21, 2022Updated 3 years ago
- Enable cheminformatics and quantum chemistry☆77Jan 11, 2024Updated 2 years ago
- ☆38Aug 11, 2023Updated 2 years ago
- Interactive molecule viewer for 2D structures☆249Dec 27, 2025Updated 2 months ago
- A Python toolkit to compute molecular features and predict activities and properties of small molecules☆21Jan 28, 2022Updated 4 years ago
- A Highly Opinionated List of Open Source Cheminformatics Resources☆194Nov 19, 2020Updated 5 years ago
- Tool for mining structure-property relationships from chemical datasets☆16Jan 17, 2026Updated last month