I-JChem displays names ad libitum

Hi,


I generate a DB, and include the IUPAC Name 3 times in a DB


Name1, Name2, Name3 etc. Everytime some names are empty or some names are calculated. See PDF attached.


See also structure files (SMILES) attached. (But I think its not a problem of the structures its due to the column handling)





Added: also the fact that even if names are possible, they are not always shown (test in external Marvin) should be mentioned. In case of the C5H6O6 example IUPACName fails only in 3011 cases (out of 96k) and not in ~20000 cases within Instant-JChem (but this maybe due to a time-out factor).


Example: cxcalc name C5H6O6-CDK.smi >C5H6O6-names.txt





Important: This is true for any repeated fields.


values are of repeated fields are randomly filled. See PDF


attachement 2 using the TPSA example. (I added TPSA three times). My version number is seen on top of the PDF.





Tobias

Thanks for that report.


Initial thoughts are that it specific to adding the name more than once (it doesn't seem to happen unless you have mulitiple name columns?).


To avoid this you should only add a single name column for now.





We will look into it and try to resolve the problem.





Tim