Hi, This works fine,
Many Thanks Chris On 16 Nov 2010, at 09:46, Fredrik Wallner wrote: > Hi, > > Would --title mol --addoutindex suffice? I think it was added in 2.3.0 (btw, > the documentation at > http://openbabel.org/docs/dev/Command-line_tools/babel.html states that the > option should be called --addindex, but that didn't work on my machine at > least). That way the name would be "mol 1" and so on. > > Kind regards, > Fredrik > > 16 nov 2010 kl. 09.27 skrev christophersw...@btconnect.com: > >> Hi Noel, >> >> I did something similar in Applescript but I wondered if it could be done >> within OB, it seems like it would be a useful feature. >> >> Cheers >> >> Chris >> On 15 Nov 2010, at 21:58, Noel O'Boyle wrote: >> >>> Hi Chris, >>> >>> I think that right now it's not possible. The ability to access a >>> molecule's number would also be useful for filtering too. >>> >>> In the meanwhile, you'll have to have to use Python or something similar: >>> >>> import pybel >>> output = pybel.Outputfile("sdf", "myoutput.sdf") >>> for mol_num, mol in enumerate(pybel.readfile("sdf", "myfile.sdf")): >>> mol.title = "mol" + str(mol_num+1) >>> output.write(mol) >>> output.close() >>> >>> - Noel >>> >>> On 15 November 2010 20:57, christophersw...@btconnect.com >>> <christophersw...@btconnect.com> wrote: >>>> I have sdf that contains only structures, I'd like each to have a unique >>>> title is this possible? Adding mol1, mol2, mol3 would be sufficient. >>>> >>>> Cheers >>>> >>>> Chris >>>> ------------------------------------------------------------------------------ >>>> Centralized Desktop Delivery: Dell and VMware Reference Architecture >>>> Simplifying enterprise desktop deployment and management using >>>> Dell EqualLogic storage and VMware View: A highly scalable, end-to-end >>>> client virtualization framework. Read more! >>>> http://p.sf.net/sfu/dell-eql-dev2dev >>>> _______________________________________________ >>>> OpenBabel-discuss mailing list >>>> OpenBabel-discuss@lists.sourceforge.net >>>> https://lists.sourceforge.net/lists/listinfo/openbabel-discuss >>>> >> >> >> ------------------------------------------------------------------------------ >> Beautiful is writing same markup. Internet Explorer 9 supports >> standards for HTML5, CSS3, SVG 1.1, ECMAScript5, and DOM L2 & L3. >> Spend less time writing and rewriting code and more time creating great >> experiences on the web. Be a part of the beta today >> http://p.sf.net/sfu/msIE9-sfdev2dev >> _______________________________________________ >> OpenBabel-discuss mailing list >> OpenBabel-discuss@lists.sourceforge.net >> https://lists.sourceforge.net/lists/listinfo/openbabel-discuss > ------------------------------------------------------------------------------ Beautiful is writing same markup. Internet Explorer 9 supports standards for HTML5, CSS3, SVG 1.1, ECMAScript5, and DOM L2 & L3. Spend less time writing and rewriting code and more time creating great experiences on the web. Be a part of the beta today http://p.sf.net/sfu/msIE9-sfdev2dev _______________________________________________ OpenBabel-discuss mailing list OpenBabel-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
