Published August 22, 2022
| Version 1.7.0.1
Software
Open
Global-Chem: A Chemical Knowledge Graph of common small molecules and their IUPAC/SMILES/SMARTS for selection of compounds relevant to diverse chemical communities
Creators
- Sharif, Suliman
- Liu, Ruibin
- Orr, Asuka A.
- Khavrutskii, Daniel
- Jo, Sunhwan
- Lier, Bettina
- Croitoru, Anastasia
- Burke, Chris
- Frank, Aziza
- Weiner, Jacob
- McClean, Nathaniel
- Romany, Aarion
- Zhao, Mingtian
- Serizawa, Takayuki
- Deacon, Jared
- Jones, Ian
- Zhan, Shaoqi
- Kumar, Anmol
- Woster, Mike
- Pinette-Dorin, Rebecca
- Chow, Elena Y.
- Schulhoff, Sevien
- MacKerell Jr., Alexander D.
Description
Bugs and Fixes Changes Implemented:
- Bit Vectors have been removed as a core functionality. Standard fingerprints haven't been achieved yet and not yet worthwhile to store as fixed data.
- Alternative Jet Fuels have been added in the Environment Section for SMILES and SMARTS
- The FDA Colour Additive Bot Bug has been fixed where it was reading in the first row as data and not as headers.
- READMEs in other languages have moved to its own directory
- Social Guidelines like code of conduct and contributing guidelines have been moved to the social guidelines directory.
- The main README has been updated to be more focused on just the core network itself.
Notes
Files
Sulstice/global-chem-v.1.8.0.zip
Files
(59.2 MB)
Name | Size | Download all |
---|---|---|
md5:79e7eb444e9bfb8b7585e509b71f25ce
|
59.2 MB | Preview Download |
Additional details
Related works
- Is supplement to
- https://github.com/Sulstice/global-chem/tree/v.1.8.0 (URL)