I think I found the solution by myself: from rdkit.Chem.Pharm2D import Gobbi_Pharm2D fds=Gobbi_Pharm2D.factory.featFactory.GetFeatureDefs()
followed by fds['COO'] = 'C(=O)O' COOPattern = Chem.MolFromSmarts(fds['COO']) and now I can search for carboxylic groups as well. the interested reaeder might be interested why Gobbi_Pharm2D is being used at all - because the new SMARTS is rather simple. This is due to the fact I just wanted to give a simple example. Cheers, Paul > > Dear RDKitters, > > > is there any way of tailoring the Gobbi_Pharm2D fingerprints? > > Or to state it that way: > Is it possible to code his own definitions which can be used for queryin? > > > > Cheers & Thanks, > Paul 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://www.merckgroup.com/disclaimer to access the German, French, Spanish and Portuguese versions of this disclaimer. ------------------------------------------------------------------------------ RSA(R) Conference 2012 Mar 27 - Feb 2 Save $400 by Jan. 27 Register now! http://p.sf.net/sfu/rsa-sfdev2dev2 _______________________________________________ Rdkit-discuss mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
