This message was not meant for the rdkit discussion list. Kindly ignore it and sorry for the inconvenience.
On 18.02.2015 16:50, Jessica Krause wrote: > 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, [email protected] wrote: >> Send Rdkit-discuss mailing list submissions to >> [email protected] >> >> 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 >> [email protected] >> >> You can reach the person managing the list at >> [email protected] >> >> 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 <[email protected]> >> Subject: Re: [Rdkit-discuss] Rdkit-discuss Digest, Vol 88, Issue 13 >> To: [email protected] >> Message-ID: <[email protected]> >> Content-Type: text/plain; charset="windows-1252" >> >> On 02/13/2015 06:14 AM, [email protected] 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 [email protected] https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
