2009/10/30 Craig A. James <[email protected]>: > Andrew Dalke wrote: >> On Oct 29, 2009, at 7:49 PM, Chris Swain wrote: >>> The SMILES definition of aromaticity would seem to be an excellent >>> solution. >> >> Except when it isn't. That's why different people and different >> software have different aromaticity models. >> >> I wrote some about this in >> http://www.dalkescientific.com/writings/diary/archive/2007/11/30/ >> opensmiles_and_aromaticity.html >> >> and pointed out that OpenEye's OEAssignAromaticFlags implements "the >> Daylight, Tripos, MMFF and MDL definitions." > > Right, these are all good points. But we're not talking about OpenBabel 3, > or the details of the OpenSMILES spec. We're talking about OpenBabel 2, > which has some serious flaws, i.e. aromaticity code that's just plain wrong, > and we already know we're not going to embark on a huge new cycle of > development for OpenBabel 2. > > I need certain things fixed, and I have to do it now, using OpenBabel 2. I > need a pragmatic, short-term solution. The questions I'm asking are: > > - Whether there's any interest by others in the work I'll be doing > > - Whether the current aromaticity detection in OpenBabel is bad > science > > I don't have an opinion on either, I'm just asking.
YES! to the first one question - this is a major problem for me - and if I can help in any way let me know. The second question isn't even on the radar for me- let's have a single self-consistent method that works first of all - then we can think about changing how it works. - Noel > Craig > > ------------------------------------------------------------------------------ > Come build with us! The BlackBerry(R) Developer Conference in SF, CA > is the only developer event you need to attend this year. Jumpstart your > developing skills, take BlackBerry mobile applications to market and stay > ahead of the curve. Join us from November 9 - 12, 2009. Register now! > http://p.sf.net/sfu/devconference > _______________________________________________ > OpenBabel-Devel mailing list > [email protected] > https://lists.sourceforge.net/lists/listinfo/openbabel-devel > ------------------------------------------------------------------------------ Come build with us! The BlackBerry(R) Developer Conference in SF, CA is the only developer event you need to attend this year. Jumpstart your developing skills, take BlackBerry mobile applications to market and stay ahead of the curve. Join us from November 9 - 12, 2009. Register now! http://p.sf.net/sfu/devconference _______________________________________________ OpenBabel-Devel mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/openbabel-devel
