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IUPAC-InChI / InChI

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Deduplicate multiple fragments #22

Open gblanke02 opened 1 month ago

gblanke02 commented 1 month ago

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 commented 1 month ago

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 commented 1 month ago

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"?

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