https://github.com/aspuru-guzik-group/selfies

Robust representation of semantically constrained graphs, in particular for molecules in chemistry
https://github.com/aspuru-guzik-group/selfies

Last synced: 8 days ago
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Robust representation of semantically constrained graphs, in particular for molecules in chemistry

• Host: GitHub
• URL: https://github.com/aspuru-guzik-group/selfies
• Owner: aspuru-guzik-group
• License: apache-2.0
• Created: 2019-05-31T16:33:37.000Z (over 5 years ago)
• Default Branch: master
• Last Pushed: 2024-04-02T10:10:38.000Z (7 months ago)
• Last Synced: 2024-05-02T11:46:31.995Z (6 months ago)
• Language: Python
• Homepage:
• Size: 15.7 MB
• Stars: 609
• Watchers: 24
• Forks: 125
• Open Issues: 5
• Metadata Files:
  • Readme: README.md
  • Changelog: CHANGELOG.md
  • License: LICENSE

Awesome Lists containing this project

• awesome-biochem-ai - SELFIES - based molecule representation invented very recently in 2020. It is well-known that in molecule generation applications, generated SMILES-based strings are often invalid because of either syntactic violation (e.g. incomplete brackets) or semantic violation (e.g. an atom has more bonds than its physical capability). SELFIES is designed to be robust in token-mutation and token-permutation to solve these problems of SMILES strings. Recent application such as [ChemGPT (2022)](https://chemrxiv.org/engage/chemrxiv/article-details/627bddd544bdd532395fb4b5) also used SELFIES representation. (Molecule Representation)