> I'm trying to see if a one fragment is a sub-structure of a molecule and am > using *OBIsomorphismMapper*, however when I start modifying the molecule > (deleting atoms etc..), i start getting strange results, including some > segmentation faults.
Meh. Generate a SMILES for your fragment. Since all SMILES are valid SMARTS, if it's a sub-structure, the SMARTS will match the molecule. Yes, this may be less efficient from other methods, but guaranteed to work. -Geoff ------------------------------------------------------------------------------ BlackBerry® DevCon Americas, Oct. 18-20, San Francisco, CA http://p.sf.net/sfu/rim-devcon-copy2 _______________________________________________ OpenBabel-Devel mailing list OpenBabel-Devel@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-devel
