Inchikey detection

User 677b9c22ff

11-07-2014 15:48:59

HI,


maybe there is a way to detect InchiKeys, instead of converting them to amino acids:


Especially with the generic ending (UHFFFAOYSA)


ANUHAQMQBKILRD-UHFFFAOYSA-N


Chemicalize currently tries to convince  me its a peptide: H-Ala-Asn-Sec-His-Ala-Gln-Met-Gln-Asx-Lys-Ile-Leu-Arg-Asp-Sec-His-Phe-Phe-Phe-Ala-Pyl-Tyr-Ser-Ala-Asn-HO


The INCHI itself works fine of course.


InChI=1S/C11H22N2O4/c1-8(6-12)11(16)17-9(5-10(14)15)7-13(2,3)4/h8-9H,5-7,12H2,1-4H3/t8-,9?/m1/s1



Cheers


Tobias

ChemAxon e7b9408ca1

15-07-2014 09:22:47

Hi Tobias,


Thanks for your suggestion. I forwarded it to the IO team responsible for InChI and peptide formats for consideration.


Best regards,


Daniel

ChemAxon e7b9408ca1

18-07-2014 07:29:42

From the next version, InChI keys will fail to convert instead of being wrongly interpreted as peptides.