jc_react - reaction on all possible sites

Hello





We are using jc_react to enumerate Libraries, but have recently received a request for a new feature where the reaction would run on all possible sites.





E.g. we have a list of molecules with one or more Nitro group which we have to reduce.





At the moment the list needs to be split into sub-lists according to the number of Nitro group and each list has to be processed as many times as there are Nitro groups on the molecule, which is not that efficient.





This would also be useful for all the protection / deprotection reactions.





Is there an option in jc_react which could be used to do this?


How difficult would it be to add one?





Thanks


Catherine

Hi Catherine,





You can use jc_standardize to transform all functional groups of a molecule in one step. You have to define a Standardizer "transformation" to do this. "Transformation"-s are reactions that specify transformations of functional groups (e.g. transforming nitro groups) which are applied to transform all matching functional groups in the input molecules.





See:





1. jc_standardize operator in JChem Cartridge users guide


2. Description of the "Transformation" Standardizer action


3. Custom conversion examples in the Standardizer users guide





Best regards,


Zsolt

Thanks, I will try to implement it.


Catherine