> I've attached an example sdf file with 20 structures, all of which show this > behaviour. > I hope someone can take a look and see if I'm doing something odd or how I > might correct this.
As Craig said, you're not doing anything odd. Breaking ties is tough, and this type of testing really taxes the aromaticity detection as well. I just tried your file (as well as several others) with the 2.3 trunk, and found that 44/48 cases passed. That still leaves 4 failures: * One funny canonicalization bug with Cu phthalocyanine. * Two aromaticity failures with fused rings containing multiple nitrogens * One silly case with un-needed '[n]' sequences. The good news is this -- it's been added as a unit test, so if you find more failures, just send me more files. I can definitely tackle case #2 and case #3 in the near future. I'd need Craig to look at #1, but if we can reduce his test cases, we all profit. :-) [Cu].c1ccc2C3=NC(=NC4=NC(=NC5=NC(=NC6=NC(=N3)c3ccccc63)c3ccccc53)c3ccccc43)c2c1 [Cu].c1ccc2C3=NC4=NC(=NC5=NC(=NC6=NC(=NC(=N3)c2c1)c1ccccc61)c1ccccc51)c1ccccc41 Thanks for the bug report TJ -- please send us any other failures you encounter. -Geoff ------------------------------------------------------------------------------ The Palm PDK Hot Apps Program offers developers who use the Plug-In Development Kit to bring their C/C++ apps to Palm for a share of $1 Million in cash or HP Products. Visit us here for more details: http://p.sf.net/sfu/dev2dev-palm _______________________________________________ OpenBabel-discuss mailing list OpenBabel-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
