> If it's a disconnected portion of the molecule, and you wanted to > write a smiles, there is a fragment option for the smiles writer that > you could use.
It doesn't have to be a disconnected portion. That feature to the SMILES writer will take a bit mask for the fragment -- it can be any combination of atoms as a mask onto the OBMol. -Geoff ------------------------------------------------------------------------------ Check out the vibrant tech community on one of the world's most engaging tech sites, Slashdot.org! http://sdm.link/slashdot _______________________________________________ OpenBabel-discuss mailing list OpenBabel-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
