A database of reaction properties containing the atom-mapped reaction SMILES and the target properties.
☆37Apr 11, 2024Updated 2 years ago
Alternatives and similar repositories for reactiondatabase
Users that are interested in reactiondatabase are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Hierarchical template correction for chemical reactions☆23Aug 9, 2024Updated 2 years ago
- Code for the Metric Learning for Kernel Ridge Regression algorithm☆13Jun 6, 2024Updated 2 years ago
- Calculation of permutation-invariant root-mean-square-deviation of atomic coordinates☆21Oct 23, 2026Updated last week
- ☆17Mar 14, 2025Updated last year
- AARON (An Automated Reaction Optimizer for New catalysts) automates DFT optimizations of TS structures for asymmetric catalytic reactions…☆16Jan 12, 2021Updated 5 years ago
- Managed Database hosting by DigitalOcean • AdPostgreSQL, MySQL, MongoDB, Kafka, Valkey, and OpenSearch available. Automatically scale up storage and focus on building your apps.
- An implementation of the Solubility Forecast Index (SFI)☆25Oct 6, 2025Updated last year
- ☆10Feb 10, 2022Updated 4 years ago
- Reaction Network Graph Theoretical tool for automated mechanistic studies in computational homogeneous catalysis☆11Oct 3, 2023Updated 3 years ago
- An interface between the Materials Project software suite and the Schrodinger Python API, designed to allow for high-throughput execution…☆13Apr 8, 2024Updated 2 years ago
- Chemistry-related Python utilities used in the RXN universe☆25Jul 18, 2024Updated 2 years ago
- Modular deep learning framework for chemical reactions☆74May 12, 2026Updated 5 months ago
- Explain a SMARTS using SmartsView (K. Schomburg and M. Rarey)☆18Oct 4, 2021Updated 5 years ago
- Scoring of shape and ESP similarity with RDKit☆239Aug 19, 2025Updated last year
- Code to support the paper: P. van Gerwen, K. R. Briling, C. Bunne, V. R. Somnath, R. Laplaza, A. Krause, C. Corminboeuf, "3DReact: Geomet…☆27Nov 6, 2025Updated 11 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.
- Surrogate-based black-box optimization method for molecular properties☆14Oct 22, 2022Updated 4 years ago
- Stack of codes for dedicated pre- and post-processing tasks for Quantum Machine Learning (QML)☆20Aug 3, 2026Updated 2 months ago
- ☆20Jan 31, 2021Updated 5 years ago
- Encoding chemistry to interpret crystallographic data☆30Oct 23, 2026Updated last week
- Mr. Network is a python reaction-network for molecular systems☆11Jun 22, 2022Updated 4 years ago
- An implementation of Roger Sayle's smizip algorithm for short string compression, like SMILES strings☆14Feb 1, 2025Updated last year
- A Python toolbox to work with molecular similarity☆42Sep 9, 2025Updated last year
- Reaction fingerprints, atlases and classification. Code complementing our Nature Machine Intelligence publication on "Mapping the space o…☆215Aug 12, 2021Updated 5 years ago
- Fast Molecular Property Prediction with mordredcommunity☆62Dec 12, 2025Updated 10 months ago
- Managed Kubernetes at scale on DigitalOcean • AdDigitalOcean Kubernetes includes the control plane, bandwidth allowance, container registry, automatic updates, and more for free.
- CGRs, molecules and reactions manipulation☆53Oct 31, 2022Updated 3 years ago
- Chemprop benchmarking scripts and data for v1☆34Jun 4, 2024Updated 2 years ago
- Contrastive pretraining to learn chemical reaction representations (RxnRep) for downstream tasks.☆35Aug 10, 2022Updated 4 years ago
- A library for writing chemical and biological data management systems☆10Oct 24, 2019Updated 7 years ago
- A graph neural network for the prediction of bond dissociation energies for molecules of any charge.☆68Sep 10, 2025Updated last year
- The precomplex generator is a tool for obtaining suitable input structures for automated transition-state (TS) searches (precomplexes) ba…☆12Oct 9, 2024Updated 2 years ago
- MolEnc: a molecular encoder using rdkit and OCaml.☆21May 12, 2026Updated 5 months ago
- Auto-QChem is an automated workflow for the generation and storage of DFT calculations for organic molecules.☆133Jan 14, 2026Updated 9 months ago
- Code for the paper: Graph Neural Networks for Predicting Chemical Reaction Performance☆11Mar 4, 2025Updated last year
- Managed hosting for WordPress and PHP on Cloudways • AdManaged hosting for WordPress, Magento, Laravel, or PHP apps, on multiple cloud providers. Deploy in minutes on Cloudways by DigitalOcean.
- WhereWulff: A semi-autonomous workflow for systematic catalyst surface reactivity under reaction conditions☆32Apr 8, 2024Updated 2 years ago
- Right into the Saddle: Stereochemistry-Aware Generation of Molecular Transition States☆25Aug 9, 2026Updated 2 months ago
- Extended version of the Chemprop framework that allows the calculation of atomistic and molecular Jazzy/Kallisto features.☆16Jan 10, 2025Updated last year
- Reproducible cleaning and standardization of SMILES-based chemical datasets☆23Apr 15, 2026Updated 6 months ago
- Official data repository for the Open Reaction Database☆350Oct 23, 2026Updated last week
- Convergence of multiple synthetic paradigms in a universally programable chemical synthesis machine☆12Feb 9, 2021Updated 5 years ago
- ☆11Oct 16, 2026Updated 2 weeks ago