I have found out that MOL files exported by Jmol, using the "write" command, fail to be opened in PowerMV, a free SDF viewer. So I've gone into finding the cause, and it is that 1. PowerMV is picky on the MOL/SDF format 2. Jmol exports do not fit the MDL spec in some aspects
So I am working on an export better fitted to the MDL-Symyx spec. I already have some fixes for the atom and bond lines, now I am looking into the header lines. Draft comments are being added to http://wiki.jmol.org/index.php/File_formats/Export Doubt: Is there a special purpose or a use (other than informative) for the current content of the 2nd and 3rd lines? line 2 has full Jmol version and build date line 3 says "EXTRACT:" and a description (since a subset of the model can be exported) I mean, will I break something if I change or regorganize the contents of those lines? (Right now, line 2 does not fit the spec. I'd like to add program name and the "3D" code in the proper columns of line 2) Any comments are welcome ------------------------------------------------------------------------------ Lotusphere 2011 Register now for Lotusphere 2011 and learn how to connect the dots, take your collaborative environment to the next level, and enter the era of Social Business. http://p.sf.net/sfu/lotusphere-d2d _______________________________________________ Jmol-developers mailing list Jmol-developers@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/jmol-developers
