2009/12/14 Geoffrey Hutchison <[email protected]>: >> So I thought about changing the fragment to be composed of C atoms and >> using that to derive the canonical representation. > > The problem is that if you change the fragment to C atoms, you have lots of > un-filled valence. Consider, changing the "N" in pyrrole (or S in thiophene) > to carbon. It's no longer aromatic. So with that approach (making fragments, > changing atoms to carbon, writing output), the resulting SMARTS patterns > weren't
Got you. > I see your point. Perhaps the "best" solution is to look for similar SMARTS > in the post-processing step and merge them? Aha, finally a use for canonical SMARTS strings! Which I'm afraid we don't have. But I might be able to identify at least the simpler duplicates. > Craig, do you have another solution? Is there a wild-card or dummy atom for > the canonical SMILES? > > -Geoff ------------------------------------------------------------------------------ Return on Information: Google Enterprise Search pays you back Get the facts. http://p.sf.net/sfu/google-dev2dev _______________________________________________ OpenBabel-Devel mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/openbabel-devel
