upper limit for importing of molecules

Hello,

I was wondering about what is the maximum number of molecules that can be imported in Instant JChem? I have a database of few hundred million compounds and was hoping to use Instant JChem for managing it. Also, is there a way of querying a database using command line where in I enter a list consisting of IDs of a few thousands of molecules and retrieve information of only those compounds in a seperate file.

 

Thanks,

Saumya

Hi Saumya,

I was wondering about what is the maximum number 

of molecules that can be imported in Instant JChem? I have a database of

 few hundred million compounds and was hoping to use Instant JChem for 

managing it

IJC usually works OK for up to a few million structures, but hundreds of millions would not be possible. Although the underlying JChem search engine is able to support this number of molecules, it would be very memory intensive to do so, and would take a large about of time to build the search cache on startup, so is not really suited to a desktop application. Instead a server based application that was always running would be better suited.

 Also, is there a way of querying a database 

using command line where in I enter a list consisting of IDs of a few 

thousands of molecules and retrieve information of only those compounds 

in a seperate file

No, there is no such commandline option, though it would be fairly easy to create a simple standalone app or script that does this running the query as SQL.

Tim