> No, there's nothing that I know of that exercises all of the cases that > should be tested.
There's a start in the aromatic unit test. It includes a list of molecules for which all non-hydrogens should be aromatic. Additional smiles can be added to test/files/aromatics.smi. It's a small set (48 SMILES) and I see now that it doesn't yet include c60. There's probably also room for handling some of the bizarre fused-ring nitrogen aromatics we always pick up in bug reports. The problem with these is that they usually involve something like c(=O)[nH]c(=O) patterns, so the simple "everything should be aromatic fails." Maybe it's just as simple as "all ring atoms must be aromatic." Cheers, -Geoff ------------------------------------------------------------------------------ ThinkGeek and WIRED's GeekDad team up for the Ultimate GeekDad Father's Day Giveaway. ONE MASSIVE PRIZE to the lucky parental unit. See the prize list and enter to win: http://p.sf.net/sfu/thinkgeek-promo _______________________________________________ OpenBabel-Devel mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/openbabel-devel
