On Mar 3, 2010, at 10:31 AM, Noel O'Boyle wrote: > * test/graphsymtest.cpp: There are still some cases were this test > fails. However, it mainly has to do with N atoms becoming aromatic > and getting an extra H atom. I'm not sure what's the best solution > here... > > Could you file a bug about this? This is the single biggest problem remaining.
How is this a bug? This is the test case: CC1=CN(C(=O)NC1=O)[...@h]2c[c@@H]([...@h](O2)CNCC3=CC=CC=C3)O When I paste this into ChemDraw, I get the attached PNG -- with added H. This is the correct Kekule structure, which is also what OB assigns. The correct SMILES should be: Cc1cn(c(=O)[nH]c1=O)[...@h]1c[c@@H]([...@h](O1)CNCc1ccccc1)O This string passes the graphsymtest. There are other kekule errors, but this isn't one. -Geoff
<<inline: test.png>>
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