I'm using babel as part of a process for producing dictionaries for crystallographic refinement software. The formats for such dictionaries refer to atoms by their names, and so it's very slightly annoying that the output from babel hydrogenation calls all the added hydrogens 'H'.
Is there a way that I can get them to be called H1, H2 ...? Even better would be if I could get the atom names from babel aflatoxin.smi aflatoxin.mol2 -h to be distinct C1 C2 C3 N1 N2 ... Tom ------------------------------------------------------------------------------ Write once. Port to many. Get the SDK and tools to simplify cross-platform app development. Create new or port existing apps to sell to consumers worldwide. Explore the Intel AppUpSM program developer opportunity. appdeveloper.intel.com/join http://p.sf.net/sfu/intel-appdev _______________________________________________ OpenBabel-discuss mailing list OpenBabel-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
