react needs license for Name to Structure ?

react AcidChlorideSmiles.smi AlcoholSmiles.smi -r ester -m comb  >esters.smi

gives an error

SEVERE: null  [main|chemaxon.reaction.ConcurrentReactorProcessor.main|04/17/2012 14:25:37]
chemaxon.license.LicenseException: No valid license has been found.
Product name: Name to Structure
License path: /home/users/odonnell/.chemaxon/license.cxl
Please contact sales _at_ chemaxon.com to obtain the corresponding license.
Students and academic researchers are entitled of free use
through our Academic Package, for more information
please visit: http://www.chemaxon.com/acpack_conditions.html />    at chemaxon.license.LicenseHandler.checkLicense(LicenseHandler.java:562)
    at chemaxon.naming.n2s.N2S.checkLicense(N2S.java:303)

etc.

the .smi input files work fine with standardize and the ester (smirks) file is

[C:1](=[O:2])[Cl].[H][O:4][C:0]>>[C:1](=[O:2])[O:4][C:0]

Does one actually need a license for Name to Structure to do this?

Installation used jchem-5.9.2-linux.sh

Thanks,

TJ

Hi,

The problem is that react does not recognize "ester" after option -r as a reaction file, it tries to convert "ester" by name to structure.

You should define the reaction file after option -r (e.g.: ester.smarts) or use the reaction definition string you inserted as follows:

react AcidChlorideSmiles.smi AlcoholSmiles.smi -r ester.smarts -m comb  >esters.smi

react AcidChlorideSmiles.smi AlcoholSmiles.smi -r "[C:1](=[O:2])[Cl].[H][O:4][C:0]>>[C:1](=[O:2])[O:4][C:0]" -m comb  >esters.smi

Best Regards,

Viktoria