Searching for CO returns methanol. about chemicals HOT 2 CLOSED

Hi Peter,
I always recommend strongly against searching by formula because formulas are NOT unique. If you really want to find a chemical by formula, you can do so as follows:

import chemicals
chemicals.identifiers.pubchem_db.search_formula('CO', autoload=True)

You will have to deal with potentially having a different chemical returned in the future though, although I'm not aware of another chemical with that formula in this case.

For example, C12H26 has 347 compounds in thermo.
Sincerely,
Caleb

from chemicals.

I completely understand the issues for higher alkanes etc. which have many isomers, and indeed there's no reasonable way of defining a cut-off.

I think it's worth considering whether the current priority of "formula after smiles" is a good one in general, especially given that one can already search by smiles explicitly using the smiles= prefix.

In my particular case (catalysis), nobody is going to call CO by the full name anywhere in their data tables. chemicals does a great job at disambiguating stuff like C3H6, propylene, propene to ensure it's the same molecule (smiles=CCC); however I'd argue that CO and methanol / MeOH should never both evaluate to smiles=CO as it's super unexpected (although technically correct).

Cheers!

from chemicals.