Issue 971: Small molecule transition list reader could be more clever about setting formulas

Status:closed
Assigned To:Guest
Type:Defect
Area:Skyline
Priority:3
Milestone: 
Opened:2023-09-28 11:19 by Brian Pratt
Changed:2026-01-06 13:04 by Brendan MacLean
Resolved:2026-01-06 13:04 by Brendan MacLean
Resolution:GitHub Move
Closed:2026-01-06 13:05 by Brendan MacLean
2023-09-28 11:19 Brian Pratt
Title»Small molecule transition list reader could be more clever about setting formulas
Assigned To»Brian Pratt
Type»Defect
Area»Skyline
Priority»3
Just calling attention to this comment in SmallMoleculeTransitionListReader.cs:
 // TODO(bspratt) use CAS or HMDB etc lookup to fill in missing inchikey - and use any to fill in formula

Lookup is maybe ambitious, but pulling formula from inchi or SMILES is easy.
2026-01-06 13:03 Brendan MacLean
resolve as GitHub Move
Statusopen»resolved
Assigned ToBrian Pratt»Brendan MacLean
Skyline issues have moved to GitHub Issues at https://github.com/ProteoWizard/pwiz/issues
Issues will be ported as necessary for active work.
2026-01-06 13:04 Brendan MacLean
close
Statusresolved»closed
Assigned ToBrendan MacLean»Guest