https://github.com/bayer-group/bayer-retrosynthesis-search
Science Score: 26.0%
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Basic Info
- Host: GitHub
- Owner: Bayer-Group
- License: mit
- Language: Python
- Default Branch: main
- Size: 30.3 KB
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- Stars: 0
- Watchers: 0
- Forks: 0
- Open Issues: 0
- Releases: 0
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Metadata Files
README.md
bayer-retrosynthesis-search
bayer-retrosynthesis-search can be used for retrosynthetic searches with the DFPN* algorithm. The search algorithm needs a reaction prediction and reaction filter model to work as intended. Which type of model is used is completely customizable and only has to follow template-based approach, see retrosynthetic search tools like: - Genheden S, Thakkar A, Chadimova V, et al (2020) AiZynthFinder: a fast, robust and flexible open-source software for retrosynthetic planning. ChemRxiv. Preprint. https://doi.org/10.26434/chemrxiv.12465371.v1. - Segler MH, Preuss M, and Waller MP (2018) Planning Chemical Syntheses with deep neural networks and symbolic AI, Nature, 555(7698), doi:10.1038/nature25978.
This is just an implementation detail, in principle the DFPN* is agnostic to the type of reaction prediction model used (template-based, template-free).
This repository provides a basic implementation for a retrosynthetic route search planning tool, but is not a complete tool suite like: ASKCOS or AiZynthFinder
Prerequisites
The following requirements have to be met:
- Linux
- Anaconda (Miniconda)
- reaction prediction/expansion policy model
- filter policy model
- a building block (stock) file
Installation & Usage
conda env create --file environment.yml
python main.py -t 60 -i input.smi
Contributors
License
See license file
References
Mrugalla F, Franz C, Alber Y, Mogk G, Villalba M, Mrziglod T, Schewior K (2024) Generating Diversity and Securing Completeness in Algorithmic Retrosynthesis. Submitted.
Franz C, Mogk G, Mrziglod T, Schewior K (2022) Completeness and Diversity in Depth-First Proof-Number Search with Applications to Retrosynthesis. IJCAI. https://doi.org/10.24963/ijcai.2022/658
Owner
- Name: Bayer Open Source
- Login: Bayer-Group
- Kind: organization
- Website: https://bayer.com/
- Repositories: 98
- Profile: https://github.com/Bayer-Group
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Last synced: about 1 year ago
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Dependencies
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