Dear Greg,
if my query molecule contains any acidic functionality, I would like to get all acids in the database - as defined by the Gobbi pharmacophore fingerprint. Can this be handled by the Gobbi fingerprints? In the GettingStartedTutorial, there is a table (on the very last page) of the pharmacophore definition of acids: [$([C,S](=[O,S,P])-[O;H1,-1])] Is this of help for this request? Cheers & Thanks, Paul > > 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 This message and any attachment are confidential and may be privileged or otherwise protected from disclosure. If you are not the intended recipient, you must not copy this message or attachment or disclose the contents to any other person. If you have received this transmission in error, please notify the sender immediately and delete the message and any attachment from your system. Merck KGaA, Darmstadt, Germany and any of its subsidiaries do not accept liability for any omissions or errors in this message which may arise as a result of E-Mail-transmission or for damages resulting from any unauthorized changes of the content of this message and any attachment thereto. Merck KGaA, Darmstadt, Germany and any of its subsidiaries do not guarantee that this message is free of viruses and does not accept liability for any damages caused by any virus transmitted therewith. Click http://disclaimer.merck.de to access the German, French, Spanish and Portuguese versions of this disclaimer. ------------------------------------------------------------------------------ RSA® Conference 2012 Save $700 by Nov 18 Register now! http://p.sf.net/sfu/rsa-sfdev2dev1 _______________________________________________ Rdkit-discuss mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
