OK, in the News section of the Openbabel main page is announced "2011-10-17 Open Babel 2.3.1 Released only", i'm downloading the 2.3.2 release.
I will try to do the conversion with the new release, but the bug is "Milestone: 2.3.x". By the way, would you be so kind to try to do the conversion, if you have a 2.3.2 version available? Best regards. > Have you tried it with OB 2.3.2? > > ---- > Pozdrawiam, | Best regards, > Maciek Wójcikowski > [email protected] > > > 2013/1/20 David García Aristegui <[email protected]> > >> OK, is an open bug http://sourceforge.net/p/openbabel/bugs/833/ >> >> > Hello, i'm trying to assign 3D coordinates to this SMILES structure >> > >> > OP(=O)(O)OC[C@H]1O[C@H]([C@@H]([C@ >> @H]1O)OCC(=O)c1c2cc3ccccc3cc2ccc1)n1cnc2c(=O)[nH]c(N)nc12 >> > >> > obabel is unable to resolve the structure >> > >> > time obabel --gen3D -ismi 3.3_30.smi -omol2 -O 3.3_30.mol2 >> > 1 molecule converted >> > >> > real 6m8.107s >> > user 6m7.947s >> > sys 0m0.020s >> > >> > But the mol2 files looks like... >> > >> > @<TRIPOS>MOLECULE >> > ***** >> > 65 70 0 0 0 >> > SMALL >> > GASTEIGER >> > >> > @<TRIPOS>ATOM >> > 1 O -nan -nan -nan O.3 1 LIG1 >> > -0.3026 >> > 2 P -nan -nan -nan P.3 1 LIG1 >> > 0.4724 >> > 3 O -nan -nan -nan O.2 1 LIG1 >> > -0.2275 >> > (...) >> > >> > Any ideas, is this a known bug? >> > Best >> > >> regards.------------------------------------------------------------------------------ >> > Master HTML5, CSS3, ASP.NET, MVC, AJAX, Knockout.js, Web API and >> > much more. Get web development skills now with LearnDevNow - >> > 350+ hours of step-by-step video tutorials by Microsoft MVPs and >> experts. >> > SALE $99.99 this month only -- learn more at: >> > >> http://p.sf.net/sfu/learnmore_122812_______________________________________________ >> > OpenBabel-discuss mailing list >> > [email protected] >> > https://lists.sourceforge.net/lists/listinfo/openbabel-discuss >> > >> >> >> >> >> ------------------------------------------------------------------------------ >> Master Visual Studio, SharePoint, SQL, ASP.NET, C# 2012, HTML5, CSS, >> MVC, Windows 8 Apps, JavaScript and much more. Keep your skills current >> with LearnDevNow - 3,200 step-by-step video tutorials by Microsoft >> MVPs and experts. ON SALE this month only -- learn more at: >> http://p.sf.net/sfu/learnmore_123012 >> _______________________________________________ >> OpenBabel-discuss mailing list >> [email protected] >> https://lists.sourceforge.net/lists/listinfo/openbabel-discuss >> > ------------------------------------------------------------------------------ Master Visual Studio, SharePoint, SQL, ASP.NET, C# 2012, HTML5, CSS, MVC, Windows 8 Apps, JavaScript and much more. Keep your skills current with LearnDevNow - 3,200 step-by-step video tutorials by Microsoft MVPs and experts. ON SALE this month only -- learn more at: http://p.sf.net/sfu/learnmore_123012 _______________________________________________ OpenBabel-discuss mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
