Reinforcement Learning based bioretrosynthesis tool
☆60Apr 2, 2025Updated last year
Alternatives and similar repositories for RetroPathRL
Users that are interested in RetroPathRL are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Biosynthesis Navigator for Natural Products☆58Jul 4, 2022Updated 4 years ago
- RetroPath2.0 to pathways☆18Jan 28, 2026Updated 9 months ago
- Metabolic In silico Network Expansion (MINE) Database Construction and DB Logic☆22Apr 21, 2026Updated 6 months ago
- novoStoic2.0: Integrated Pathway Design Tool with Thermodynamic Considerations and Enzyme Selection☆11Apr 28, 2025Updated last year
- Official code repository for the paper READRetro: Natural Product Biosynthesis Planning with Retrieval-Augmented Dual-View Retrosynthesis☆24Jun 8, 2024Updated 2 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.
- Retrosynthetic prediction with Atom Environments☆37May 30, 2023Updated 3 years ago
- Retro*: Learning Retrosynthetic Planning with Neural Guided A* Search☆177Jul 9, 2022Updated 4 years ago
- Base image providing dependencies for ASKCOS Docker images☆12Jun 14, 2024Updated 2 years ago
- RXN for biochemical reactions☆77Oct 18, 2022Updated 4 years ago
- PyTorch code accompanying the paper "Self-Improved Retrosynthetic Planning" (ICML 2021).☆25Jun 10, 2021Updated 5 years ago
- Wrapper for RDKit's RunReactants to improve stereochemistry handling☆191Sep 18, 2023Updated 3 years ago
- Retrosynthesis planner☆63Jan 14, 2021Updated 5 years ago
- ☆89Mar 12, 2018Updated 8 years ago
- A database of In-Silico predicted MS/MS spectrum of Natural Products☆15Sep 24, 2022Updated 4 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.
- Code for Single-step Retrosynthesis model Retroprime☆40Apr 27, 2021Updated 5 years ago
- ☆45May 12, 2020Updated 6 years ago
- ☆28Dec 13, 2023Updated 2 years ago
- Implementation of the paper "Neuraldecipher - Reverse-engineering extended-connectivity fingerprints (ECFPs) to their molecular structure…☆26Oct 1, 2020Updated 6 years ago
- Reaction Decoder Tool (RDT) - Atom Atom Mapping Tool☆86Apr 5, 2026Updated 6 months ago
- Implementation of Retrosynthesis Prediction with Conditional Graph Logic Network☆142Dec 10, 2022Updated 3 years ago
- Learning retrosynthetic pathway design using simulated experience☆19May 19, 2019Updated 7 years ago
- Enzyme models that take into account kinetics, allostery and thermodynamics☆29Sep 3, 2024Updated 2 years ago
- Retrosynthesis by template prediction (a la Segler and Waller)☆30Aug 28, 2018Updated 8 years ago
- GPU virtual machines on DigitalOcean Gradient AI • AdGet to production fast with high-performance AMD and NVIDIA GPUs you can spin up in seconds. The definition of operational simplicity.
- Score SMILES encoded structures for synthetic feasibility using ChEMBL compounds as reference☆10Dec 20, 2019Updated 6 years ago
- This repository contains the positive-unlabeled learning-based enzyme promiscuity prediction model as described in the paper Deep learnin…☆18Feb 16, 2025Updated last year
- Source code and documentation of a computer assisted synthesis planning (CASP) tool used for the analysis of reaction datasets.☆49Mar 2, 2021Updated 5 years ago
- ReTReK: data-driven ReTrosynthesis planning application using Retrosynthesis Knowledge☆35Jul 12, 2023Updated 3 years ago
- ☆24Aug 24, 2023Updated 3 years ago
- Energy-based modeling of chemical reactions☆34Dec 15, 2022Updated 3 years ago
- Source code for ICLR 2021 paper: "Molecule Optimization by Explainable Evolution"☆31May 29, 2021Updated 5 years ago
- A bayesian retrosynthesis algorithm☆15Jun 1, 2026Updated 4 months ago
- ☆12Oct 9, 2024Updated 2 years ago
- GPU virtual machines on DigitalOcean Gradient AI • AdGet to production fast with high-performance AMD and NVIDIA GPUs you can spin up in seconds. The definition of operational simplicity.
- ☆28Mar 31, 2023Updated 3 years ago
- ☆13Jun 11, 2025Updated last year
- Chemical reaction data cleaning☆32Apr 19, 2022Updated 4 years ago
- ML-optimized library design with improved fitness and diversity for protein engineering☆37Nov 5, 2025Updated 11 months ago
- ☆79May 21, 2024Updated 2 years ago
- Python package to atom map, correct and suggest enzymatic reactions☆46Apr 11, 2024Updated 2 years ago
- Hierarchical template correction for chemical reactions☆23Aug 9, 2024Updated 2 years ago