Chemical('CO') returns Methanol instead of Carbon Monoxide about thermo

[CalebBell]

Hi,
Chemical identification by formula is not a preferred input because for most organic formulas, there are lots of chemicals with the same formula and different structures. Identifying a chemical by SMILES string however, provides a unique chemical.

No one-string input will ever be perfect and it would be prudent to double check the database selected the correct compound. I agree in the ideal world Carbon Monoxide would have been selected from that input, but not everything can be perfect.

[danisahni]

Hi,
Thanks for the fast reply, this is good to know. I will work with a little lookup dictionary then, which gives me the CAS number of the gas species I use in my project (which are not many).