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).
☆207Aug 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.☆48Mar 2, 2021Updated 5 years ago
- RXNMapper: Unsupervised attention-guided atom-mapping. Code complementing our Science Advances publication on "Extraction of organic chem…☆365Feb 13, 2026Updated 2 months 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
- An NLP-inspired chemical reaction fingerprint based on basic set arithmetic.☆81Jun 1, 2025Updated 11 months ago
- Wrapper for RDKit's RunReactants to improve stereochemistry handling☆184Sep 18, 2023Updated 2 years ago
- 1-Click AI Models by DigitalOcean Gradient • AdDeploy popular AI models on DigitalOcean Gradient GPU virtual machines with just a single click. Zero configuration with optimized deployments.
- Utilities for working with datasets of chemical reactions, reaction templates and template extraction.☆92Apr 13, 2026Updated 3 weeks 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☆243Dec 10, 2025Updated 4 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 5 years ago
- Reaction Decoder Tool (RDT) - Atom Atom Mapping Tool☆83Apr 5, 2026Updated last month
- Chemistry-related Python utilities used in the RXN universe☆25Jul 18, 2024Updated last year
- ☆421Apr 18, 2022Updated 4 years ago
- Toolkit for Chemical Reaction Extraction from Scientific Literature (JCIM 2021)☆85Mar 26, 2022Updated 4 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.
- Software package for computer aided synthesis planning☆263Nov 27, 2023Updated 2 years ago
- A tool for retrosynthetic planning☆826Apr 13, 2026Updated 3 weeks ago
- Chemical reaction data cleaning☆31Apr 19, 2022Updated 4 years ago
- Retro*: Learning Retrosynthetic Planning with Neural Guided A* Search☆169Jul 9, 2022Updated 3 years ago
- Contrastive pretraining to learn chemical reaction representations (RxnRep) for downstream tasks.☆34Aug 10, 2022Updated 3 years ago
- Explainer for black box models that predict molecule properties☆350Apr 1, 2026Updated last month
- Analyzing chemical databases and predicting reaction conditions with cheminformatics☆52Jul 23, 2025Updated 9 months ago
- Schema for the Open Reaction Database☆109Updated this week
- Template-free prediction of organic reaction outcomes☆160Oct 10, 2019Updated 6 years ago
- Deploy to Railway using AI coding agents - Free Credits Offer • AdUse Claude Code, Codex, OpenCode, and more. Autonomous software development now has the infrastructure to match with Railway.
- Message Passing Neural Networks for Molecule Property Prediction☆25May 16, 2020Updated 5 years ago
- Home of the PaRoutes framework for benchmarking multi-step retrosynthesis predictions.☆87Aug 5, 2024Updated 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 3 years ago
- ☆67May 25, 2021Updated 4 years ago
- Molecular Processing Made Easy.☆534Jun 10, 2024Updated last year
- ☆115Jan 20, 2021Updated 5 years ago
- bert-loves-chemistry: a repository of HuggingFace models applied on chemical SMILES data for drug design, chemical modelling, etc.☆490Oct 27, 2024Updated last year
- ☆292Feb 11, 2026Updated 2 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.
- Official data repository for the Open Reaction Database☆331Apr 21, 2026Updated 2 weeks ago
- SMILES Pair Encoding: A data-driven substructure representation of chemicals☆219Apr 11, 2023Updated 3 years ago
- CGRs, molecules and reactions manipulation☆51Oct 31, 2022Updated 3 years ago
- Interactive molecule viewer for 2D structures☆253Dec 27, 2025Updated 4 months ago
- Robust representation of semantically constrained graphs, in particular for molecules in chemistry☆839May 17, 2025Updated 11 months ago
- Notebook for standardization of actvity data, nonadditivity analysis and its evaluation.☆12Mar 16, 2023Updated 3 years ago
- ☆22Jan 25, 2023Updated 3 years ago