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 > OpenBabel-discuss@lists.sourceforge.net > 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 OpenBabel-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
