Could you help me correct the standardizer's rule?

I pasted my rule(rule4.xml) and input.mol.


Please test the following command:





standardize -c rule4.xml input.mol -f mol -o output.mol





I hope Reaction ID="D" convert my input mol to a tautomer.


But Reaction ID="C" changed the input mol at first.





Could you help me correct the Reaction ID="C"?

These kind of problems can often be corrected by swapping the two actions. Your "D" reaction, however, will not transform your input molecule. The input molecule contains a carbonyl group but reaction "D" transforms an OH.





What molecule do you expect as the result of the standardization?

Sorry, I attached a wrong mol.


Please check the new attachment (input2.mol).





I hope Reaction D convert the mol (input2.mol) to a tautomer,


but Reaction C changed the result to output.mol.





I swapped the two rules, but nothing changed.

I could not reproduce the problem. Reaction C did not change the compound and I think, that I get the expected tautomer.

Code:

$ standardize -c rule4.xml input2.mol NNC1=CC=CC(=O)N1

Do you use JChem 3.1.1 or an older version?





(If you use the left side of your C reaction scheme as query and the input molecule as target in the search page at http://www.chemaxon.com/jchem/examples/sss/index.jsp, you will see, that reaction C does not match the input molecule, that's why id does not modify it)

Dear Gyuri





Sorry for my delay this case.


I corrected the case by swapping the two actions


Thank you for your suggestion.





Best regards


Alex