> but problem is coming in identifying the real number of the atoms in the pdb > files as Inchi notation is gives its own identifying number.
I'm not sure I understand your question. I think you're trying to match atoms from the PDB to the InChI. This will be difficult, since InChI intentionally uses a "canonical ordering" of the atoms, which will almost definitely not match the PDB file. If that's not what you're trying to do, could you be a bit more specific about your goals? Thanks very much, -Geoff --- Prof. Geoffrey Hutchison Department of Chemistry University of Pittsburgh tel: (412) 648-0492 email: geo...@pitt.edu web: http://hutchison.chem.pitt.edu/ ------------------------------------------------------------------------------ For Developers, A Lot Can Happen In A Second. Boundary is the first to Know...and Tell You. Monitor Your Applications in Ultra-Fine Resolution. Try it FREE! http://p.sf.net/sfu/Boundary-d2dvs2 _______________________________________________ OpenBabel-discuss mailing list OpenBabel-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
