https://github.com/merck/chemicalspacegeneration
https://github.com/merck/chemicalspacegeneration
Last synced: 10 months ago
JSON representation
- Host: GitHub
- URL: https://github.com/merck/chemicalspacegeneration
- Owner: Merck
- License: other
- Created: 2022-12-19T20:36:11.000Z (over 3 years ago)
- Default Branch: main
- Last Pushed: 2025-02-28T22:04:53.000Z (about 1 year ago)
- Last Synced: 2025-04-13T23:12:10.176Z (about 1 year ago)
- Language: Jupyter Notebook
- Size: 362 KB
- Stars: 0
- Watchers: 5
- Forks: 2
- Open Issues: 0
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Metadata Files:
- Readme: README.md
- License: LICENSE
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README
# ChemicalSpaceGeneration: unsupervised machine learning for selecting structurally diverse compounds
This repo contains the code and sample input data needed to generate a t-SNE chemical space map from high-dimensional molecular features, as detailed in this [**publication**][publication]. Compounds in the sample dataset are publicly available from the Enamine store catalog.
[publication]: https://pubs.acs.org/doi/full/10.1021/jacs.2c10557