Hi, I'm in the process of rewriting iBabel and I've taken the opportunity to properly integrate all the OpenBabel tools in testing I've come across a few things I need to ask about.
Using obminimize it seems the default output is pdb. However when I use obminimize for a sdf file containing multiple molecules and then use babel to convert the resulting output to sdf only the first record is converted. Looking at the pdb file there are multiple entries, but if I compare the file with one created by a babel file conversion (sdf to pdb) there are a couple of differences. The pdb from obminimize looks like this at the end of each molecule MASTER 0 0 0 0 0 0 0 0 16 0 16 0 END COMPND UNNAMED AUTHOR GENERATED BY OPEN BABEL 2.3.0 The pdb from babel conversion looks like this MASTER 0 0 0 0 0 0 0 0 16 0 16 0 END ENDMDL MODEL 3 COMPND UNNAMED AUTHOR GENERATED BY OPEN BABEL 2.3.0 Is this the problem? Cheers, Chris ------------------------------------------------------------------------------ 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-Devel mailing list OpenBabel-Devel@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-devel
