User 9d765be2f7
03-04-2008 00:28:05
We have (through probably irrecoverable historical accident) a large number of nitro groups in our structure library, with large populations drawn using both the charged and uncharged forms ([O-]-[N+]=O and O=N=O). If I'm drawing a query structure into MarvinSketch, I can of course draw it using the "single or double bond", and catch all of them, but this led me to wonder: is there a way (using Standardizer or some other widget) to apply a rule-based transformation to a structure with query features? Specifically, to transform either of the above forms of a nitro group to the compromise query that will hit either one? My feeling is that reaction SMARTS won't do this, and I haven't found any indication that Standardizer should be able to, but I'm hoping I might have missed something.