Chemical reaction data & benchmarks. Extraction and cleaning of data from Open Reaction Database (ORD)
☆124Jul 14, 2025Updated 7 months ago
Alternatives and similar repositories for ORDerly
Users that are interested in ORDerly are comparing it to the libraries listed below
Sorting:
- Official data repository for the Open Reaction Database☆323Jul 30, 2025Updated 7 months ago
- Utilities for working with datasets of chemical reactions, reaction templates and template extraction.☆90Feb 9, 2026Updated last month
- Tree-Invent: A novel molecular generative model constrained with topological tree☆13Jul 26, 2023Updated 2 years ago
- Reagent prediction with Molecular Transformer. Improvement of data for reaction product prediction in a self-supervised fashion.☆30Oct 18, 2024Updated last year
- A repository for evaluating single-step retrosynthesis algorithms☆20Jul 23, 2024Updated last year
- Schema for the Open Reaction Database☆110Jul 3, 2025Updated 8 months ago
- Analyzing chemical databases and predicting reaction conditions with cheminformatics☆45Jul 23, 2025Updated 7 months 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
- Accelerating Bayesian reaction optimization with limited data☆11Aug 5, 2023Updated 2 years ago
- ☆23Dec 4, 2024Updated last year
- SMARTS sanitization☆32Updated this week
- ☆13Oct 6, 2024Updated last year
- Linked Chemical Information. LinChemIn is a Python toolkit that leverages the native connectivity of Chemical Reaction Data and provides …☆44May 13, 2025Updated 9 months ago
- ReTReK: data-driven ReTrosynthesis planning application using Retrosynthesis Knowledge☆35Jul 12, 2023Updated 2 years ago
- Retrosynthesis prediction for organic molecules with LocalRetro☆109Jan 27, 2026Updated last month
- Chemical reaction data cleaning☆31Apr 19, 2022Updated 3 years ago
- Python toolkit for pre- and post-processing of FMO calculations☆16Jan 24, 2026Updated last month
- Estimating Nucleophilicity and Electrophilicity with Automated Quantum Chemistry-Based Computations of Methyl Affinities☆13Oct 21, 2024Updated last year
- RXNMapper: Unsupervised attention-guided atom-mapping. Code complementing our Science Advances publication on "Extraction of organic chem…☆359Feb 13, 2026Updated 3 weeks ago
- Implementation of the paper "Neuraldecipher - Reverse-engineering extended-connectivity fingerprints (ECFPs) to their molecular structure…☆26Oct 1, 2020Updated 5 years ago
- Scaffold decoration and fragment linking with chemical language models and RL☆26Mar 24, 2025Updated 11 months ago
- Graph-based generative model☆26Jan 6, 2026Updated 2 months ago
- ☆34Dec 2, 2025Updated 3 months ago
- Open Parser for Systematic IUPAC Nomenclature. Chemical name to structure conversion☆196Dec 20, 2025Updated 2 months ago
- Text mining of chemical reactions☆113Nov 10, 2024Updated last year
- Module containing scripts to perform multiple comparison simultaneously and getting the exact same value as the average pairwise comparis…☆60Nov 12, 2025Updated 3 months ago
- Statistical Mechanics for Chemistry and Biology☆13Updated this week
- Molecular filtering for drug discovery.☆73May 19, 2025Updated 9 months ago
- ☆21Jul 25, 2024Updated last year
- Predicting Organic Reactivity with LocalTransform☆51Mar 28, 2025Updated 11 months ago
- Code for training a language model reaction predictor. (To accompany our paper on the OOD evaluation of reaction predictors).☆12Jan 13, 2025Updated last year
- ☆12Jun 14, 2022Updated 3 years ago
- Source code and documentation of a specialized computer assisted synthesis planning (CASP) tool used for the deconstruction of ring syste…☆12May 25, 2020Updated 5 years ago
- Enhanced Thompson Sampling☆12Apr 14, 2025Updated 10 months ago
- ☆20Aug 5, 2025Updated 7 months ago
- ☆11Oct 10, 2024Updated last year
- Multiple Optimized Specialists for AI-Driven Chemical Predictions☆64Feb 3, 2026Updated last month
- GraphRXN☆31May 22, 2023Updated 2 years ago
- Package for Retrosynthetic Planning☆187Feb 26, 2026Updated last week