Substructure search in command line

Hallo


I am asking myself whether and how one could use a shell to interrogate an Instant Jchem database with ,for instance, recursive smiles as queries .


E.g.


for query in query_list


InstantJchem -substructure $query -database mydb -output \ results_$query.sdf


end_for





Any help?


Regards





Andrea

The structure data in Instant JChem is stored in normal JChem tables.


You should be able to use any of the standard JChem command line tools (e.g jcsearch):


http://www.chemaxon.com/jchem/doc/user/Jcsearch.html


against these tables.





We would strongly recommend against making any CHANGES to the tables though tools like this. But if all you are doing is reading data then it should be fine.





Tim