Hi Paul, On Thu, Oct 27, 2011 at 4:35 PM, <[email protected]> wrote: > > > within a given list of SMILES codes, I would like to get matches between > acidic functionalies and basic functionalities as well when I do a search > gainst a query SMILES code. > To be more precise: In the example given below, I would like to get all the > entries in the db_smiles list that bear an carboxylic acid functionality > (without the phenyl ring). Additionally, I would like to "jump" from one > acid to another - e.g. jump from an carboxylic acid to an hydroxyl group. > Of course, this is a much weaker acid.
I'm afraid I still don't really get it. Searching for the molecules that have a carboxylic acid I understand, but what do you mean about "jumping" to another acid? -greg ------------------------------------------------------------------------------ Get your Android app more play: Bring it to the BlackBerry PlayBook in minutes. BlackBerry App World™ now supports Android™ Apps for the BlackBerry® PlayBook™. Discover just how easy and simple it is! http://p.sf.net/sfu/android-dev2dev _______________________________________________ Rdkit-discuss mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
