Wrapper for RDKit's RunReactants to improve stereochemistry handling
☆184Sep 18, 2023Updated 2 years ago
Alternatives and similar repositories for rdchiral
Users that are interested in rdchiral are comparing it to the libraries listed below
Sorting:
- ☆86Mar 12, 2018Updated 7 years ago
- RXNMapper: Unsupervised attention-guided atom-mapping. Code complementing our Science Advances publication on "Extraction of organic chem…☆358Feb 13, 2026Updated 3 weeks ago
- Source code and documentation of a computer assisted synthesis planning (CASP) tool used for the analysis of reaction datasets.☆48Mar 2, 2021Updated 5 years ago
- Implementation of Retrosynthesis Prediction with Conditional Graph Logic Network☆134Dec 10, 2022Updated 3 years ago
- Retro*: Learning Retrosynthetic Planning with Neural Guided A* Search☆165Jul 9, 2022Updated 3 years ago
- Reaction fingerprints, atlases and classification. Code complementing our Nature Machine Intelligence publication on "Mapping the space o…☆203Aug 12, 2021Updated 4 years ago
- ☆23Nov 10, 2020Updated 5 years ago
- Template-free prediction of organic reaction outcomes☆161Oct 10, 2019Updated 6 years ago
- ☆413Apr 18, 2022Updated 3 years ago
- Chemical reaction data cleaning☆31Apr 19, 2022Updated 3 years ago
- Retrosynthesis by template prediction (a la Segler and Waller)☆30Aug 28, 2018Updated 7 years ago
- Software package for computer aided synthesis planning☆250Nov 27, 2023Updated 2 years ago
- Reaction Decoder Tool (RDT) - Atom Atom Mapping Tool☆79Jan 11, 2022Updated 4 years ago
- Utilities for working with datasets of chemical reactions, reaction templates and template extraction.☆91Feb 9, 2026Updated 3 weeks ago
- ☆115Jan 20, 2021Updated 5 years ago
- ☆66Nov 7, 2023Updated 2 years ago
- Hierarchical template correction for chemical reactions☆20Aug 9, 2024Updated last year
- Retrosynthesis planner☆62Jan 14, 2021Updated 5 years ago
- A tool for retrosynthetic planning☆795Dec 9, 2025Updated 2 months ago
- Text mining of chemical reactions☆113Nov 10, 2024Updated last year
- ☆66May 25, 2021Updated 4 years ago
- Contains results and data from Augmented Transformer article☆39Jul 31, 2020Updated 5 years ago
- Toolkit for Chemical Reaction Extraction from Scientific Literature (JCIM 2021)☆81Mar 26, 2022Updated 3 years ago
- Applying deep neural networks for retrosynthesis tasks☆37Mar 2, 2020Updated 6 years ago
- ☆67Jan 29, 2020Updated 6 years ago
- Energy-based modeling of chemical reactions☆34Dec 15, 2022Updated 3 years ago
- SMARTS sanitization☆32Updated this week
- ☆113Apr 14, 2018Updated 7 years ago
- Home of the PaRoutes framework for benchmarking multi-step retrosynthesis predictions.☆86Aug 5, 2024Updated last year
- Official data repository for the Open Reaction Database☆321Jul 30, 2025Updated 7 months ago
- Learning retrosynthetic pathway design using simulated experience☆20May 19, 2019Updated 6 years ago
- Code complementing our manuscript on the prediction of chemical reaction yields (https://iopscience.iop.org/article/10.1088/2632-2153/abc…☆137Aug 5, 2022Updated 3 years ago
- Predicting Organic Reaction Outcomes with Weisfeiler-Lehman Network (NIPS 2017)☆161Nov 1, 2018Updated 7 years ago
- ☆13May 21, 2023Updated 2 years ago
- ☆45May 12, 2020Updated 5 years ago
- Simple package for fast molecular similarity searches☆164Feb 26, 2026Updated last week
- Molecular MHFP fingerprints for cheminformatics applications☆97Feb 16, 2023Updated 3 years ago
- Optimized version of the Reaction Decoder Tool (RDTool)☆18Sep 17, 2020Updated 5 years ago
- Retrosynthesis prediction for organic molecules with LocalRetro☆109Jan 27, 2026Updated last month