incorrect SMILES specification of `CHEBI:18140`

Question

incorrect SMILES specification of `CHEBI:18140`

sfluegel05 opened this issue a year ago · 1 comments

Hydrogen halide (CHEBI:18140) has the SMILES attribute [F,Cl,Br,I]. This excludes At, which is used in one of the subclasses, hydrogen astatide (CHEBI:30418).

Also, for completeness sake, it might be worth adding a subclass tennesine hydride (see e.g. this paper). But I'm no expert on that and don't see practical use cases.

Answer 1 · 2024-08-08T09:48:35.000Z

I will close this for now since the SMILES string has been changed to *[H], which does not include any subclasses. Since the more precise version that also specifies halides (e.g., [F,Cl,Br,I,At][H]) would be a SMARTS string, not SMILES, *[H] is probably the closest we can get within SMILES.