dereplication query

Dear chemaxon users,

I administrate a compound database using ijc. I get .sdf files from several collaborators and append them to the database. My question is whether I can monitor any of novel entries that are identical with entries already registered in the database. I don t neecessarily want to discard them but to have them identified. Which would be the best way to do this filtering?

thank you in advance,

Vassilios

Hi, there are probably several ways of handling this, but the best maybe to use the overlap analysis function which is descrived here:  http://www.chemaxon.com/instantjchem/ijc_latest/docs/user/help/htmlfiles/chemistry_functions/performing_overlap_analysis.html

You would initially create a strucuture table with all your current compounds. Then when you get a file from a vendor you would import that as a new strucuture table. Then you could perform an overlap analysis to find which compounds in the new table were also present in the table of existing compounds.

I hope this helps.

Tim