RXNMapper: Unsupervised attention-guided atom-mapping. Code complementing our Science Advances publication on "Extraction of organic chemistry grammar from unsupervised learning of chemical reactions" (https://advances.sciencemag.org/content/7/15/eabe4166).
☆376Feb 13, 2026Updated 4 months ago
Alternatives and similar repositories for rxnmapper
Users that are interested in rxnmapper are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Wrapper for RDKit's RunReactants to improve stereochemistry handling☆184Sep 18, 2023Updated 2 years ago
- Reaction fingerprints, atlases and classification. Code complementing our Nature Machine Intelligence publication on "Mapping the space o…☆208Aug 12, 2021Updated 4 years ago
- Python wrapper for the IBM RXN for Chemistry API☆251Dec 10, 2025Updated 6 months ago
- ☆425Apr 18, 2022Updated 4 years 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
- GPU virtual machines on DigitalOcean Gradient AI • AdGet to production fast with high-performance AMD and NVIDIA GPUs you can spin up in seconds. The definition of operational simplicity.
- Retro*: Learning Retrosynthetic Planning with Neural Guided A* Search☆168Jul 9, 2022Updated 3 years ago
- A tool for retrosynthetic planning☆848Apr 13, 2026Updated 2 months ago
- ☆87Mar 12, 2018Updated 8 years ago
- Utilities for working with datasets of chemical reactions, reaction templates and template extraction.☆96Apr 13, 2026Updated 2 months ago
- Official data repository for the Open Reaction Database☆334Jun 7, 2026Updated last week
- Chemical reaction data cleaning☆32Apr 19, 2022Updated 4 years ago
- Reaction Decoder Tool (RDT) - Atom Atom Mapping Tool☆83Apr 5, 2026Updated 2 months ago
- ☆80May 21, 2024Updated 2 years ago
- Robust representation of semantically constrained graphs, in particular for molecules in chemistry☆850May 17, 2025Updated last year
- 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.
- Retrosynthesis prediction for organic molecules with LocalRetro☆116Jan 27, 2026Updated 4 months ago
- Implementation of Retrosynthesis Prediction with Conditional Graph Logic Network☆140Dec 10, 2022Updated 3 years ago
- Chainer implementation of Graph Neural Networks for the Prediction of Substrate-Specific Organic Reaction Conditions☆11Apr 11, 2021Updated 5 years ago
- Code complementing our manuscript on the prediction of chemical reaction yields (https://iopscience.iop.org/article/10.1088/2632-2153/abc…☆139Aug 5, 2022Updated 3 years ago
- Molecular Processing Made Easy.☆537May 20, 2026Updated 3 weeks ago
- Toolkit for Chemical Reaction Extraction from Scientific Literature (JCIM 2021)☆84Mar 26, 2022Updated 4 years ago
- Chemistry-related Python utilities used in the RXN universe☆25Jul 18, 2024Updated last year
- Software package for computer aided synthesis planning☆266Nov 27, 2023Updated 2 years ago
- Text mining of chemical reactions☆111Nov 10, 2024Updated last year
- Bare Metal GPUs on DigitalOcean Gradient AI • AdPurpose-built for serious AI teams training foundational models, running large-scale inference, and pushing the boundaries of what's possible.
- Explainer for black box models that predict molecule properties☆352Apr 1, 2026Updated 2 months ago
- Code for training machine learning model for reaction condition prediction☆48Apr 30, 2020Updated 6 years ago
- ☆67May 25, 2021Updated 5 years ago
- Home of the PaRoutes framework for benchmarking multi-step retrosynthesis predictions.☆87Aug 5, 2024Updated last year
- ☆292Feb 11, 2026Updated 4 months ago
- Energy-based modeling of chemical reactions☆35Dec 15, 2022Updated 3 years ago
- Retrosynthetic Accessibility (RA) score learned from computer aided synthesis planning☆97Aug 25, 2021Updated 4 years ago
- Synthesis generative model☆47Apr 24, 2025Updated last year
- ☆70Nov 7, 2023Updated 2 years ago
- End-to-end encrypted email - Proton Mail • AdSpecial offer: 40% Off Yearly / 80% Off First Month. All Proton services are open source and independently audited for security.
- Schema for the Open Reaction Database☆110Updated this week
- Analyzing chemical databases and predicting reaction conditions with cheminformatics☆55Jul 23, 2025Updated 10 months ago
- Template-free prediction of organic reaction outcomes☆161Oct 10, 2019Updated 6 years ago
- LillyMol Public Code☆135Aug 28, 2025Updated 9 months ago
- Predicting Organic Reaction Outcomes with Weisfeiler-Lehman Network (NIPS 2017)☆165Nov 1, 2018Updated 7 years ago
- Package for Retrosynthetic Planning☆197Jun 5, 2026Updated last week
- Code for "Molecule Edit Graph Attention Network: Modeling Chemical Reactions as Sequences of Graph Edits"☆62Mar 7, 2023Updated 3 years ago