hi, I'm looking for some convenient standard atom naming scheme that I could use for assigning (1H) NMR resonances on a large set of compounds.
Preferably, atoms that are topologically similar and/or are chemically and or magnetically equivalent would have similar names (or root names), for example the protons of a single methylgroup, equivalent protons of rotating aromatic groups (like PHE/TYR HD/HE). My initial thoughts run in this direction: * generate cansmi (to be independent of how the input format is specified) * name heavy atoms numerically or alphabetically following the smiles string or molecular tree from the start, preferably taking symmetries in the molecule into account (but how?). * name the hydrogens after the attached heavyatom. First and last point are trivial I guess, but the middle point seems to be quite tricky. I'm probably not the first with this problem, so if anyone knows software that does something similar or has suggestions how to approach this, I would be very grateful. kind regards - Eiso ------------------------------------------------------------------------------ This SF.net email is sponsored by Make an app they can't live without Enter the BlackBerry Developer Challenge http://p.sf.net/sfu/RIM-dev2dev _______________________________________________ OpenBabel-discuss mailing list OpenBabel-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
