| 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.