Hi, I think I've noticed a bug in phmodel.txt. When using -p 7.4 on an amidine it will end up uncharged. By changing: 62c62 < TRANSFORM [#6^2+0:1](~[N^2])(~[N^2])* >> [#6+:1](~N)(~N)* 12.5 --- > TRANSFORM [#6^2+0:1](~[N^2:2])(~[N^2:3])* >> [#6+:1](~[N:2])(~[N:3])* 12.5
it works as expected, i.e. with the expected charge. I'm not used to the smirks notation, but I hope I haven't done anything stupid. I can send a patch (diff) if you'd want me to. Cheers, Magnus ------------------------------------------------------------------------------ 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/learnnow-d2d _______________________________________________ OpenBabel-Devel mailing list OpenBabel-Devel@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-devel
