5 ms·
Any source for SMILES of molecules? My methane is crazy. https://www.avogadr.io/?background=5f0000&foreground=ce3838&smiles=CH4 https://www.avogadr.io/?backgro
by pdm55 9y ago
Any source for SMILES of molecules?
My methane is crazy.
https://www.avogadr.io/?background=5f0000&foreground=ce3838&smiles=CH4 https://www.avogadr.io/?background=5f0000&foreground=ce3838&...
- grzm 9y agoWhile I can't explain your result (does this give another meaning to metal umlauts? Edit: Phosphorus isn't a metal :/), it looks like canonical SMILES representation for methane is C (not CH4 as one might naïvely expect, as I did): https://pubchem.ncbi.nlm.nih.gov/compound/297#section=Canonical-SMILES https://pubchem.ncbi.nlm.nih.gov/compound/297#section=Canoni... https://www.avogadr.io/?background=5f0000&foreground=ce3838&smiles=C https://www.avogadr.io/?background=5f0000&foreground=ce3838&...
- jagger27 9y agoNotice it says BaCKUP. I think it's just a placeholder.
- grzm 9y agoNice. I didn't notice that.
- pdm55 9y agoThanks. Yes, methane is simply C. Also, I found this: https://cactus.nci.nih.gov/chemical/structure https://cactus.nci.nih.gov/chemical/structure which can convert a chemical name to SMILES notation. The Wikipedia entry for SMILES has lots of links to software utilities at the end of the article: https://en.wikipedia.org/wiki/Simplified_molecular-input_line-entry_system https://en.wikipedia.org/wiki/Simplified_molecular-input_lin...