Is it possible to do substructure search without RDBMS??

Hi all,

 

                       I am little bit confused about how to ask this question. So, i am directly coming to my question. Instead of searching in a database can we do substructure search in our file which we having in our system ???

           Suppose, i have SMILES notation file (5mb in size) and i want to see that how many molecules
having barbiturate ring in that file. Is it
possible to do substructure search with jchem or do we need anything else and how to do it ???

 

Thanking you

Raj

Hi,

Please take a look at the jcsearch command-line utility:

https://docs.chemaxon.com/display/jchembase/jcsearch+Command+Line+Tool

Best,

Szilard