Re: [OpenBabel-Devel] aromaticity problems, part 1

2009-10-29 Thread Noel O'Boyle
I'm looking forward to these fixes. The current handling is wrong in many cases. I see no problem with replacing that with some version of "right" before 3.0. My current approach is to remove problematic molecules from my datasets. - Noel 2009/10/29 Craig A. James : > Geoff and I have had a shor

[OpenBabel-Devel] aromaticity problems, part 1

2009-10-29 Thread Craig A. James
Geoff and I have had a short private conversation about aromaticity, and I had some ideas that are better expressed here on the discussion board. Currently, OpenBabel's aromaticity (typer.cpp) is pretty well broken. It seems to accept most correct structures, ordinary stuff like benzenes and py