Hey, also du ahst es bestimmt schon selber gesehen aber deine Email ging im RDKit Verteiler rum :)
Hat also geklappt! On 17.02.2015 17:21, rdkit-discuss-requ...@lists.sourceforge.net wrote: > Send Rdkit-discuss mailing list submissions to > rdkit-discuss@lists.sourceforge.net > > To subscribe or unsubscribe via the World Wide Web, visit > https://lists.sourceforge.net/lists/listinfo/rdkit-discuss > or, via email, send a message with subject or body 'help' to > rdkit-discuss-requ...@lists.sourceforge.net > > You can reach the person managing the list at > rdkit-discuss-ow...@lists.sourceforge.net > > When replying, please edit your Subject line so it is more specific > than "Re: Contents of Rdkit-discuss digest..." > > > Today's Topics: > > 1. Re: Rdkit-discuss Digest, Vol 88, Issue 13 (Dimitri Maziuk) > 2. New RDKit drawing code (Greg Landrum) > 3. Re: New RDKit drawing code (Markus Sitzmann) > 4. Re: New RDKit drawing code (Dmitri Maziuk) > 5. ERG fingerprints (Shantheya Balasupramaniam) > 6. ERG fingerprints (Shantheya Balasupramaniam) > 7. RDKit, Inchi, Stereochemistry ! (JP) > 8. RDKit compile is successful, but python does see RDKit? > (Stephen O'hagan) > > > ---------------------------------------------------------------------- > > Message: 1 > Date: Fri, 13 Feb 2015 14:23:20 -0600 > From: Dimitri Maziuk <dmaz...@bmrb.wisc.edu> > Subject: Re: [Rdkit-discuss] Rdkit-discuss Digest, Vol 88, Issue 13 > To: rdkit-discuss@lists.sourceforge.net > Message-ID: <54de5d38.3070...@bmrb.wisc.edu> > Content-Type: text/plain; charset="windows-1252" > > On 02/13/2015 06:14 AM, segie...@sanbi.ac.za wrote: >> Kindly look through this aspect of my script below. >> >> I keep getting the error: >> >> AttributeError: 'tuple' object has no attribute 'HasSubstructMatch' >> >> >> #!/usr/bin/python >> from rdkit import Chem >> from rdkit.Chem import Draw >> from rdkit.Chem import AllChem >> >> pains = []# Contains my PAINS query molecules >> >> >> #Loop through data with PAINS query >> >> for p in pains: >> match = [x for x in mols if x.HasSubstructMatch(p)] > ^^^^^^^^^^^^^^^ > > The offender is mols. Post the code that makes mols, otherwise Chris's > answer is the best you'll get. > ------------------------------------------------------------------------------ Download BIRT iHub F-Type - The Free Enterprise-Grade BIRT Server from Actuate! Instantly Supercharge Your Business Reports and Dashboards with Interactivity, Sharing, Native Excel Exports, App Integration & more Get technology previously reserved for billion-dollar corporations, FREE http://pubads.g.doubleclick.net/gampad/clk?id=190641631&iu=/4140/ostg.clktrk _______________________________________________ Rdkit-discuss mailing list Rdkit-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
