README_DataBaseLogFile.txt

This is meant to be the log file for the Solanum Database project

We encourage all the contributors to describe their modifications into the database.

Please follow this guidelines or contact us for radical changes. We are open and appreciative of any optimization.

The original file contents:

Column 1: CAS identification code
Column 2: KNapSack identification code
Column 3: Metabolite name as given upon discovery/publication
Column 4: SMILES structure
Columns 5-26: Source Organisms individually
Column 27: Source Organisms combined
Column 28: Molecular Formula
Columns 30-40: Molecular Descriptor calculated using ChemAxon for excel
Columns 41-51: Physiochemical/Biological descriptors predictions calculated using ChemAxon for excel
Columns 52-135: Molecular Descriptor defined as J. Nat. Prod.,  80(6): 1758-1766
Columns 136-139: Most intense peaks from Mass Spectrometry prediction calculated at cfmid.wishartlab.com/ [ref: Nucleic Acids Research, 42 (W1): W94-99, 2014]


*highlighted in yellow there are some wrong SMILES to be corrected.