RetroExplainer: A chemical knowledge and deep-leaning guided molecular assembly approach for retrosynthesis prediction with quantitative interpretability
☆84Nov 22, 2023Updated 2 years ago
Alternatives and similar repositories for RetroExplainer
Users that are interested in RetroExplainer are comparing it to the libraries listed below
Sorting:
- ☆78May 21, 2024Updated last year
- Contains results and data from Augmented Transformer article☆39Jul 31, 2020Updated 5 years ago
- Learning Graph Models for Retrosynthesis Prediction (NeurIPS 2021)☆59Jun 29, 2023Updated 2 years ago
- SMARTS sanitization☆32Mar 2, 2026Updated 2 weeks ago
- Multi-Step Retrosynthesis Tool based on Augmented Disconnection Aware Triple Transformer Loop Predictions☆27Jul 2, 2024Updated last year
- Code for Single-step Retrosynthesis model Retroprime☆40Apr 27, 2021Updated 4 years ago
- Retro*: Learning Retrosynthetic Planning with Neural Guided A* Search☆167Jul 9, 2022Updated 3 years ago
- ☆41Aug 4, 2023Updated 2 years ago
- GraphRXN☆31May 22, 2023Updated 2 years ago
- Precise reaction atom-to-atom mapping with LocalMapper☆47Jan 27, 2026Updated last month
- Code for "Molecule Edit Graph Attention Network: Modeling Chemical Reactions as Sequences of Graph Edits"☆61Mar 7, 2023Updated 3 years ago
- ☆17Dec 5, 2024Updated last year
- Wrapper for RDKit's RunReactants to improve stereochemistry handling☆185Sep 18, 2023Updated 2 years ago
- ☆28Dec 13, 2023Updated 2 years ago
- ☆67Nov 7, 2023Updated 2 years ago
- Implementation of Retrosynthesis Prediction with Conditional Graph Logic Network☆134Dec 10, 2022Updated 3 years ago
- Synthetic Accessibility via Fragment Assembly Generation☆22Updated this week
- Auto-regressive causal language model for molecule (SMILES) and reaction template (SMARTS) generation based on the Hugging Face implement…☆18Jun 1, 2024Updated last year
- Home of the PaRoutes framework for benchmarking multi-step retrosynthesis predictions.☆86Aug 5, 2024Updated last year
- Retrosynthesis prediction for organic molecules with LocalRetro☆111Jan 27, 2026Updated last month
- Reaction fingerprints, atlases and classification. Code complementing our Nature Machine Intelligence publication on "Mapping the space o…☆204Aug 12, 2021Updated 4 years ago
- Predicting Organic Reactivity with LocalTransform☆52Mar 28, 2025Updated 11 months ago
- This repo contains ReactionDataExtractor v.2 - software toolkit for extraction of information from chemical reaction schemes☆30Oct 17, 2023Updated 2 years ago
- ☆284Feb 11, 2026Updated last month
- CGRs, molecules and reactions manipulation☆51Oct 31, 2022Updated 3 years ago
- Coarse-grained and Multi-dimensional Data-driven molecular generation (CMD-GEN). This framework bridges three-dimensional ligand-protein …☆16Sep 13, 2025Updated 6 months ago
- ReTReK: data-driven ReTrosynthesis planning application using Retrosynthesis Knowledge☆35Jul 12, 2023Updated 2 years ago
- RXNMapper: Unsupervised attention-guided atom-mapping. Code complementing our Science Advances publication on "Extraction of organic chem…☆359Feb 13, 2026Updated last month
- Source code for Single-step Retrosynthesis Prediction by Leveraging Commonly Preserved Substructures☆14Jun 9, 2023Updated 2 years ago
- Implementation of reaction condition prediction with Parrot☆20Nov 16, 2023Updated 2 years ago
- ☆51Aug 8, 2022Updated 3 years ago
- Twitter retrosynthesis bot☆13Jul 10, 2022Updated 3 years ago
- Retrosynthesis Prediction with an Iterative String Editing Model☆30Dec 27, 2024Updated last year
- Reaction Decoder Tool (RDT) - Atom Atom Mapping Tool☆79Jan 11, 2022Updated 4 years ago
- ☆34Jul 19, 2024Updated last year
- Interpretation by Deep Generative Masking for Biological Sequences☆37Dec 9, 2021Updated 4 years ago
- ☆86Mar 12, 2018Updated 8 years ago
- ☆22Aug 1, 2023Updated 2 years ago
- ☆66May 25, 2021Updated 4 years ago