Reaction fingerprints, atlases and classification. Code complementing our Nature Machine Intelligence publication on "Mapping the space of chemical reactions using attention-based neural networks" (http://rdcu.be/cenmd).
☆214Aug 12, 2021Updated 4 years ago
Alternatives and similar repositories for rxnfp
Users that are interested in rxnfp are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Source code and documentation of a computer assisted synthesis planning (CASP) tool used for the analysis of reaction datasets.☆49Mar 2, 2021Updated 5 years ago
- RXNMapper: Unsupervised attention-guided atom-mapping. Code complementing our Science Advances publication on "Extraction of organic chem…☆381Feb 13, 2026Updated 5 months ago
- Code complementing our manuscript on the prediction of chemical reaction yields (https://iopscience.iop.org/article/10.1088/2632-2153/abc…☆141Aug 5, 2022Updated 3 years ago
- An NLP-inspired chemical reaction fingerprint based on basic set arithmetic.☆82Jun 1, 2025Updated last year
- Wrapper for RDKit's RunReactants to improve stereochemistry handling☆189Sep 18, 2023Updated 2 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.
- Utilities for working with datasets of chemical reactions, reaction templates and template extraction.☆98Apr 13, 2026Updated 3 months ago
- Action sequence prediction for arbitrary chemical equations☆26Mar 29, 2021Updated 5 years ago
- Extraction of action sequences from experimental procedures☆43Oct 13, 2023Updated 2 years ago
- Python wrapper for the IBM RXN for Chemistry API☆255Dec 10, 2025Updated 7 months ago
- Reaction Decoder Tool (RDT) - Atom Atom Mapping Tool☆86Apr 5, 2026Updated 3 months ago
- Source code and documentation of a specialized computer assisted synthesis planning (CASP) tool used for the deconstruction of ring syste…☆13May 25, 2020Updated 6 years ago
- Chemistry-related Python utilities used in the RXN universe☆25Jul 18, 2024Updated 2 years ago
- ☆428Apr 18, 2022Updated 4 years ago
- A tool for retrosynthetic planning☆873Apr 13, 2026Updated 3 months 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.
- Software package for computer aided synthesis planning☆271Nov 27, 2023Updated 2 years ago
- Chemical reaction data cleaning☆32Apr 19, 2022Updated 4 years ago
- Toolkit for Chemical Reaction Extraction from Scientific Literature (JCIM 2021)☆86Mar 26, 2022Updated 4 years ago
- Retro*: Learning Retrosynthetic Planning with Neural Guided A* Search☆170Jul 9, 2022Updated 4 years ago
- Contrastive pretraining to learn chemical reaction representations (RxnRep) for downstream tasks.☆35Aug 10, 2022Updated 3 years ago
- Explainer for black box models that predict molecule properties☆354Apr 1, 2026Updated 3 months ago
- Schema for the Open Reaction Database☆110Updated this week
- Template-free prediction of organic reaction outcomes☆161Oct 10, 2019Updated 6 years ago
- Message Passing Neural Networks for Molecule Property Prediction☆25May 16, 2020Updated 6 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.
- Home of the PaRoutes framework for benchmarking multi-step retrosynthesis predictions.☆90Aug 5, 2024Updated last year
- Analyzing chemical databases and predicting reaction conditions with cheminformatics☆56Jul 23, 2025Updated last year
- A database of reaction properties containing the atom-mapped reaction SMILES and the target properties.☆37Apr 11, 2024Updated 2 years ago
- ☆15Jun 8, 2022Updated 4 years ago
- ☆67May 25, 2021Updated 5 years ago
- ☆120Jan 20, 2021Updated 5 years ago
- Molecular Processing Made Easy.☆542May 20, 2026Updated 2 months ago
- SMILES Pair Encoding: A data-driven substructure representation of chemicals☆222Apr 11, 2023Updated 3 years ago
- bert-loves-chemistry: a repository of HuggingFace models applied on chemical SMILES data for drug design, chemical modelling, etc.☆499Oct 27, 2024Updated last year
- Open source password manager - Proton Pass • AdSecurely store, share, and autofill your credentials with Proton Pass, the end-to-end encrypted password manager trusted by millions.
- ☆293Feb 11, 2026Updated 5 months ago
- Official data repository for the Open Reaction Database☆342Updated this week
- CGRs, molecules and reactions manipulation☆52Oct 31, 2022Updated 3 years ago
- Repository for the featurization of the NiCOlit reaction dataset and machine learning model training for yield prediction☆14Sep 13, 2022Updated 3 years ago
- Interactive molecule viewer for 2D structures☆257Dec 27, 2025Updated 7 months ago
- The home of the SMARTS-RX project☆35Nov 14, 2025Updated 8 months ago
- Robust representation of semantically constrained graphs, in particular for molecules in chemistry☆857May 17, 2025Updated last year