Can Mathematica interpret Condensed formula?

Question

Im trying to Create a molecule using a condensed formula as input.I tried some other condensed formulas but it always get an unevaluated Result:

Molecule["(CH3)2CHOH"]

Where did i go wrong?

How would it know whether you meant isopropanol or methoxyethane? Maybe it is refusing to evaluate because of this ambiguity. — Roman, Apr 26 '20 at 11:32
@Roman:Isnt ethyl methyl ether condensed formula CH3OCH2CH3? — Arman, Apr 26 '20 at 11:45
@Arman, that's correct. Still, the fact remains that Molecule[] is not equipped to interpret those. If you wish, send a suggestion to WRI. — J. M.'s missing motivation, Apr 26 '20 at 12:18

Roman · Answer 1 · 2020-04-26T11:34:27.917

2

Have you tried SMILES or Canonical SMILES? They are defined much more rigorously, and allow the distinction between isopropanol and methoxyethane:

Molecule["C(C(C([H])([H])[H])(O[H])[H])([H])([H])[H]"]
(*    isopropanol    *)

Molecule["CC(C)O"]
(*    isopropanol    *)

Molecule["C(C(OC([H])([H])[H])([H])[H])([H])([H])[H]"]
(*    methoxyethane    *)

Molecule["CCOC"]
(*    methoxyethane    *)

edited Apr 26 '20 at 11:34

answered Apr 26 '20 at 09:20

Roman

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Apart from SMILES, Molecule[] can also interpret InChI (Molecule["InChI=1S/C3H8O/c1-3(2)4/h3-4H,1-2H3"]). It uses OPSIN for this, so any format that can't be parsed by OPSIN will likely fail. – J. M.'s missing motivation Apr 26 '20 at 10:23

Can Mathematica interpret Condensed formula?

1 Answers1