ReTReK: data-driven ReTrosynthesis planning application using Retrosynthesis Knowledge
☆35Jul 12, 2023Updated 2 years ago
Alternatives and similar repositories for ReTReK
Users that are interested in ReTReK are comparing it to the libraries listed below
Sorting:
- Twitter retrosynthesis bot☆13Jul 10, 2022Updated 3 years ago
- Home of the PaRoutes framework for benchmarking multi-step retrosynthesis predictions.☆86Aug 5, 2024Updated last year
- 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
- Multi-Step Retrosynthesis Tool based on Augmented Disconnection Aware Triple Transformer Loop Predictions☆27Jul 2, 2024Updated last year
- Retrosynthesis prediction for organic molecules with LocalRetro☆109Jan 27, 2026Updated last month
- ☆21Jul 25, 2024Updated last year
- Program to create tautomers and ionisation states relevant to physiological pH.☆10May 8, 2017Updated 8 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
- Retrosynthesis planner☆62Jan 14, 2021Updated 5 years ago
- This project introduces a novel single-step retrosynthesis approach based on chemical compound substructures and fingerprint descriptors.☆19Mar 31, 2021Updated 4 years ago
- Retrosynthetic Accessibility (RA) score learned from computer aided synthesis planning☆93Aug 25, 2021Updated 4 years ago
- ☆77May 21, 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
- A tool for retrosynthetic planning☆790Dec 9, 2025Updated 2 months ago
- Implementation of Retrosynthesis Prediction with Conditional Graph Logic Network☆134Dec 10, 2022Updated 3 years ago
- Evolutionary algorithm for the optimization of molecular properties.☆59Feb 24, 2026Updated last week
- A bayesian retrosynthesis algorithm☆14Dec 16, 2020Updated 5 years ago
- Chemistry-related Python utilities used in the RXN universe☆25Jul 18, 2024Updated last year
- ☆115Jan 20, 2021Updated 5 years ago
- E_G_M_C_T_S☆15Nov 30, 2022Updated 3 years ago
- Synthetic Bayesian Classification☆50Jan 18, 2021Updated 5 years ago
- SMARTS sanitization☆32May 30, 2025Updated 9 months ago
- Prediction of compound synthesis accessibility bashed on reaction knowledge graph☆17May 24, 2022Updated 3 years ago
- Chemical reaction data cleaning☆31Apr 19, 2022Updated 3 years ago
- Code for our paper "Barking up the right tree: an approach to search over molecule synthesis DAGs"☆47Apr 30, 2024Updated last year
- Retro*: Learning Retrosynthetic Planning with Neural Guided A* Search☆165Jul 9, 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 2 years ago
- ☆22Aug 1, 2023Updated 2 years ago
- The semi-unsupervised version of the molecule recognition engine, chemtype.☆18Feb 6, 2019Updated 7 years ago
- Tree-Invent: A novel molecular generative model constrained with topological tree☆13Jul 26, 2023Updated 2 years ago
- Utilities for working with datasets of chemical reactions, reaction templates and template extraction.☆91Feb 9, 2026Updated 3 weeks ago
- Retrosynthetic prediction with Atom Environments☆38May 30, 2023Updated 2 years ago
- Wrapper for RDKit's RunReactants to improve stereochemistry handling☆184Sep 18, 2023Updated 2 years ago
- Learning retrosynthetic pathway design using simulated experience☆20May 19, 2019Updated 6 years ago
- PyTorch code accompanying the paper "Self-Improved Retrosynthetic Planning" (ICML 2021).☆22Jun 10, 2021Updated 4 years ago
- ErtlFunctionalGroupsFinder for CDK☆18Dec 18, 2023Updated 2 years ago
- Code for Single-step Retrosynthesis model Retroprime☆40Apr 27, 2021Updated 4 years ago
- Learning Graph Models for Retrosynthesis Prediction (NeurIPS 2021)☆58Jun 29, 2023Updated 2 years ago
- A script to run structural alerts using the RDKit and ChEMBL☆158Feb 17, 2026Updated 2 weeks ago