GECKO
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feat: findMetSmiles and improved DLKcat I/O
Main improvements in this PR:
As suggested in #171
- feat:
-
findMetSmiles
function for querying PubChem for SMILES using metabolite names. - DLKcat in- and output files have reaction and gene IDs, to prevent the use of
DLKcatIDs
structure.
-
I hereby confirm that I have:
- [x] Tested my code with all requirements for running GECKO
- [x] Selected
devel3
as a target branch (top left drop-down menu)
Please also output the rxnID
in the DLKcat input file, so it would be much easier for later mapping.
The changes in this PR does that (see line 80 in the new writeDLKcatInput
and line 47 in readDLKcatInput
)! If you approve this PR it can be merged to devel3