rdf standardization

using JChem standardizer 5.1.2 to aromatize molecules in an reaction rdf file, the standardizer changes the $RFMT $RIREG 12345 line towards $RFMT only in the resulting file, means the reaction number is kicked out... could I get this back?





cheers





Lutz

Could you please attach an example reaction file (input) to be able to reproduce the problem?

here it is: inputfile test.rdf and after aromatization testout.rdf

Thanks, it is a general rdf import/export problem, not related to aromatization or standardization. It can be reproduced with molconvert.

Code:

molconvert rdf test.rdf -o testout2.rdf

We are investigating it further.

Dear Gyuri,





can you give us an indication if you could send us a preliminary version of the standardizer that leaves the RIREG numbers intact? Would be great because otherwise we need to program a workaround soon.





best regards





lutz

Hi Lutz,














We are investigating this problem right now. Theoretically, Marvin should be able to import the RIREG field, but for some reason it is not imported from your file. Unfortunately, I don't know whether we will have capacity for the bugfix before the release of 5.2.

















Best regards,














Akos

The problem has been corrected, both $RIREG and $REREG fields are kept intact during conversions now. It will be available in version 5.2.1 approximately in the middle of April. Thank you for pointing out this issue!