Niko -- that is definitely one important sidepoint as I need those. Thanks
Jean-Paul Ebejer Early Stage Researcher InhibOx Ltd Pembroke House 36-37 Pembroke Street Oxford OX1 1BP UK (+44 / 0) 1865 262 034 This email and any files transmitted with it are confidential and intended solely for the use of the individual or entity to whom they are addressed. Any unauthorised dissemination or copying of this email or its attachments, and any use or disclosure of any information contained in them, is strictly prohibited and may be illegal. If you have received this email in error please notify the sender and delete all copies from your system. We and our group companies accept no liability or responsibility for personal emails or emails unconnected with our business. Internet communications including emails and access and use of web sites cannot be guaranteed to be secure or error free as information can be intercepted, corrupted, lost or arrive late. Furthermore, while we have taken steps to control the spread of viruses on our systems, we cannot guarantee that this email and any files transmitted with it are virus free. No liability is accepted for any errors, omissions, interceptions, corrupted mail, lost communications or late delivery arising as a result of receiving this message via the Internet or for any virus that may be contained in it. On 17 May 2011 09:03, Stiefl, Nikolaus <[email protected]> wrote: > Hi JP, > > Maybe a comment since I ran into this before - you will loose the properties > of a molecule when just using the MolBlock. > > Cheers > Nik > > > -----Original Message----- > From: Greg Landrum [mailto:[email protected]] > Sent: Tuesday, May 17, 2011 6:10 AM > To: JP > Cc: [email protected] > Subject: Re: [Rdkit-discuss] Write SDF as a string instead of two file > > Dear JP, > > On Mon, May 16, 2011 at 7:56 PM, JP <[email protected]> wrote: >> Quick one. >> >> I have the following which writes to an .sdf file: >> >> w = AllChem.SDWriter(output_file) >> for mol in molecules: >> confIds = [c.GetId() for c in mol.GetConformers()] >> for cid in confIds: >> w.write(mol, confId=cid) >> w.close() >> >> Now, what I would like is instead of writing to a file - I would like >> to "write" to a string (so I can zip the output using the zlib >> library). > > At the moment this is not possible. SDWriters can only write to named files. > It would be a useful feature and I think it should be possible, but > I'm going to have to do some research. > >> Do I just need to get the MolBlock and interleave the varies entries with >> $$$$ ? > > That will definitely work. > > -greg > > ------------------------------------------------------------------------------ > Achieve unprecedented app performance and reliability > What every C/C++ and Fortran developer should know. > Learn how Intel has extended the reach of its next-generation tools > to help boost performance applications - inlcuding clusters. > http://p.sf.net/sfu/intel-dev2devmay > _______________________________________________ > Rdkit-discuss mailing list > [email protected] > https://lists.sourceforge.net/lists/listinfo/rdkit-discuss > ------------------------------------------------------------------------------ Achieve unprecedented app performance and reliability What every C/C++ and Fortran developer should know. Learn how Intel has extended the reach of its next-generation tools to help boost performance applications - inlcuding clusters. http://p.sf.net/sfu/intel-dev2devmay _______________________________________________ Rdkit-discuss mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
