SMILES is not designed for metallic compounds.
Is there a similar ASCII line entry notation for metallic compounds, including repeating structure in space, &c.?
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4
Representing organometallics by ASCII is notoriously difficult. Neither InChI nor SMILES does it well.
The most common approach that I've seen is to shoehorn organometallics into the SMILES system by adopting various conventions that don't represent the structure of the represented compounds very well, but do at least work (sort of) in SMILES. See here for one example.
Folks working on InChI have faced similar problems. Here's a slide deck from an InChI working group trying to develop principles for representing organometallics in InChI.
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4$\begingroup$ Alex Clark is the developer currently working on InChI for organometallics. The latest I can find is a progress update from 2019. IIRC there's been much more recent progress, but there's been no release yet. $\endgroup$ Commented Nov 1, 2022 at 16:09
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1$\begingroup$ @CurtF 1) Wasn't the question about metals rather than organometallics? $\endgroup$ Commented Nov 2, 2022 at 16:01
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$\begingroup$ 2) Though -- from the side of a potential user -- there is little advance visible, the most recent progress report about InChI on organometallics neither is by 2017 (current reference in the answer, or 2019 (comment by Geoffrey Hutchison), but April 2022 during the remote InChI days by InChI trust (inchi-trust.org/decks-open-inchi-days-2022) by Hinnerk Rey and Sonja Herres-Pwalis. Pointer to the slides deck (a .pdf): drive.google.com/file/d/1YayfltZVZDYehU54U8Ccot5WCaBl8Xvy/… $\endgroup$ Commented Nov 2, 2022 at 16:04
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1$\begingroup$ @Buttonwood I think non-organometallics, or at least simple metallic compounds like iron(III) chloride, are represented just fine in SMILES (and InChI), keeping in mind that neither SMILES nor InChI records arrangement in space, just "connectivity". $\endgroup$– Curt F.Commented Nov 2, 2022 at 19:19