IUPAC: not available is not very "helpful"

MassBank / MassBank2NIST

A converter between MassBank and NIST (and Bruker .library) formats and back

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IUPAC: not available is not very "helpful" #6

Closed sneumann closed 9 years ago

sneumann commented 9 years ago

IUPAC: not available is not very "helpful" - question to Steffen: can these and the other links, e.g. CSID: 5138 be added retrospectively with RMassBank to stop Nikos having to manually enter these? Obviously this can only be achieved once a correct SMILES is available.

schymane commented 9 years ago

If IUPAC (Standard InChI) is missing, auto-create this from the SMILES? CH$IUPAC: InChI=1S/C10H19N5S/c1-6-11-7-12-8(15-10(2,3)4)14-9(13-7)16-5/h6H2,1-5H3,(H2,11,12,13,14,15)

sneumann commented 9 years ago

In the .library file:

InChI: InChI=1S/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10)
InChIKey: GFFGJBXGBJISGV-UHFFFAOYSA

Need to parse and put into MB output