dereplication query

User de28439ce2

11-01-2012 15:49:39

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,


ChemAxon fa971619eb

12-01-2012 17:08:51

Hi, there are probably several ways of handling this, but the best maybe to use the overlap analysis function which is descrived here:

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.