Chemistry-related Python utilities used in the RXN universe
☆25Jul 18, 2024Updated last year
Alternatives and similar repositories for rxn-chemutils
Users that are interested in rxn-chemutils are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Preprocessing of datasets of chemical reactions: standardization, filtering, augmentation, tokenization, etc.☆16Sep 10, 2025Updated 7 months ago
- RunAI&KG prize winner of the 2024 LLM hackathon in materials and chemistry. Create a glossary out of your manuscript in materials and che…☆12Aug 15, 2025Updated 8 months ago
- This is an updated version of the MolecularTransformer of Schwaller et. al.☆13Jan 17, 2022Updated 4 years ago
- ☆31Nov 15, 2022Updated 3 years ago
- From a chemical reaction image, detect and classify molecules, text and arrows by using the Vision Transformer DETR. Comparisons with we…☆62Mar 7, 2023Updated 3 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.
- ☆22Jul 25, 2024Updated last year
- Message Passing Neural Networks for Molecule Property Prediction☆25May 16, 2020Updated 5 years ago
- Library for processing molecules and reactions in python way☆49Mar 7, 2026Updated last month
- CGRs, molecules and reactions manipulation☆51Oct 31, 2022Updated 3 years ago
- fast functionalisation of molecules☆39Nov 8, 2021Updated 4 years ago
- AROPS: A Framework of Automated Reaction Optimization with Parallelized Scheduling☆11Feb 28, 2023Updated 3 years ago
- Teaching Material☆15Oct 2, 2024Updated last year
- Extract structure-functions from data using XAI and LLMs☆27Jan 20, 2025Updated last year
- ChEMBL Similarity Search☆19Nov 28, 2020Updated 5 years ago
- Wordpress hosting with auto-scaling - Free Trial • AdFully Managed hosting for WordPress and WooCommerce businesses that need reliable, auto-scalable performance. Cloudways SafeUpdates now available.
- Using quantum chemical computation to find important reactions without requiring human intuition.☆18May 9, 2018Updated 7 years ago
- ☆24Nov 24, 2024Updated last year
- RXNMapper: Unsupervised attention-guided atom-mapping. Code complementing our Science Advances publication on "Extraction of organic chem…☆365Feb 13, 2026Updated 2 months ago
- Reaction fingerprints, atlases and classification. Code complementing our Nature Machine Intelligence publication on "Mapping the space o…☆207Aug 12, 2021Updated 4 years ago
- Action sequence prediction for arbitrary chemical equations☆26Mar 29, 2021Updated 5 years ago
- ☆15Jun 8, 2022Updated 3 years ago
- ☆13Apr 12, 2018Updated 8 years ago
- An NLP-inspired chemical reaction fingerprint based on basic set arithmetic.☆81Jun 1, 2025Updated 10 months ago
- ☆15Oct 15, 2025Updated 6 months ago
- 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.
- Explain a SMARTS using SmartsView (K. Schomburg and M. Rarey)☆17Oct 4, 2021Updated 4 years ago
- This project introduces a novel single-step retrosynthesis approach based on chemical compound substructures and fingerprint descriptors.☆19Mar 31, 2021Updated 5 years ago
- Python wrapper for the IBM RXN for Chemistry API☆240Dec 10, 2025Updated 4 months ago
- MolDesigner: Interactive Design of Efficacious Drugs with Deep Learning (NeurIPS 2020 Demo)☆16Nov 27, 2020Updated 5 years ago
- Contrastive pretraining to learn chemical reaction representations (RxnRep) for downstream tasks.☆34Aug 10, 2022Updated 3 years ago
- ☆13Jul 13, 2019Updated 6 years ago
- Reaction SMILES-AA mapping via language modelling☆29Sep 11, 2024Updated last year
- A database of reaction properties containing the atom-mapped reaction SMILES and the target properties.☆37Apr 11, 2024Updated 2 years ago
- EPFL CH-457 "AI for chemistry"☆259Apr 3, 2026Updated 2 weeks 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.
- Hierarchical template correction for chemical reactions☆21Aug 9, 2024Updated last year
- Utilities for working with datasets of chemical reactions, reaction templates and template extraction.☆92Feb 9, 2026Updated 2 months ago
- a curated list of resources for everyone interested in learning about digital chemistry☆41Jan 25, 2026Updated 2 months ago
- Reaction Data and Molecular Conformers (RDMC) is a package dealing with reactions, molecules, conformers, majorly in 3D.☆30Apr 9, 2025Updated last year
- Energy-based modeling of chemical reactions☆34Dec 15, 2022Updated 3 years ago
- Common molecule fragments for visualization in Avogadro☆17Apr 1, 2026Updated 2 weeks ago
- See http://dx.doi.org/10.1039/C7SC04156J for more details☆11Aug 28, 2023Updated 2 years ago