The Pythonic Common Chemical Universe
summary
Claims an open knowledge graph called Global-Chem (pip-installable) that indexes common chemical lists from Enamine (20B), ZINC (2B) and PubMed (68M) and community-sourced lists like Food Cannabis Chemical Weapons Narcotics; implementation uses SMILES, Python glue to C++ force‑field code, D3 visuals and GitHub with gitcoin funding and MPL. Results include a 158‑atom‑type engine claimed largest, processed 1M molecules to extract bond patterns, a penalty score to flag novel fragments and ~160k downloads of the package.
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chapters (10)
- 0:00Introduction
- 2:37SMILES language
- 6:46Global chemical index
- 11:24Molecular geometry
- 15:26Chemical space exploration
- 17:10Atom type relationships
- 21:03Massive chemical datasets
- 23:11Community database
- 25:20Demo
- 26:24Q&A
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