Deduplicate multiple fragments

[gblanke02]

If a molecule consists out of multiple fragments but no other fragement the InChI should only be calculated based on 1 fragment. In case you multiple identical fragments but any other fragment in addition the InChI must be calculated as is (version 1.07).

Example: molecule consisting out of 2 ethanol fragments: CH3-CH2-OH . CH3-CH2-OH. The InChI is:
InChI=1S/2C2H6O/c21-2-3/h23H,2H2,1H3
Uli Schatzschneider proposed to deduplicate the InChI to one ethanol unit with InChI=1S/C2H6O/c1-2-3/h3H,2H2,1H3.

Note: This rule must not be applied in case the molecule consists out of different fragment types e.g. methanol + ethanol + ethanol

[JanCBrammer]

If a molecule consists out of multiple fragments but no other fragement

This could be re-phrased as "If a molecule consists exclusively of identical fragments"?

[gblanke02]

Yes, you are right, but I started rom the other point of view. Best Gerd Von: Jan C. Brammer ***@***.***> Gesendet: Donnerstag, 23. Mai 2024 08:09 An: IUPAC-InChI/InChI ***@***.***> Cc: ***@***.***; Assign ***@***.***> Betreff: Re: [IUPAC-InChI/InChI] Deduplicate multiple fragments (Issue #22) If a molecule consists out of multiple fragments but no other fragement Looking it the examples, this could be re-phrased as "If a molecule consists exclusively of identical fragments"? — Reply to this email directly, view it on GitHub<#22 (comment)>, or unsubscribe<https://github.com/notifications/unsubscribe-auth/AT3EDCLKGVVL4XPKZJHIB3DZDWBX3AVCNFSM6AAAAABIELXGHSVHI2DSMVQWIX3LMV43OSLTON2WKQ3PNVWWK3TUHMZDCMRWGMYDMMRZHE>. You are receiving this because you were assigned.Message ID: ***@***.******@***.***>>