On Nov 20, 2009, at 1:00 PM, Andrew Dalke wrote: > But OB only generates a warning for them, which seems acceptable. > (Though it would be nice to also know the line number of the problem.)
I think we can arrange line numbers in the warning. :-) > Also, your suggestion "It would be more applicable to read columns > 13-14 for atom name." has problems. It isn't that simple. Here is the > comment from the 2.1 specification draft I have handy, which goes > into much better detail than the current 3.x specification online. Indeed, Open Babel will use columns 13-14 when necessary, but stick to the 2.1 specification that they prefer the unambiguous data when present. The code to work out the element from columns 13-14 is a large set of special cases. Thanks to Andrew for a very complete description of the issue and OB behavior. -Geoff ------------------------------------------------------------------------------ Let Crystal Reports handle the reporting - Free Crystal Reports 2008 30-Day trial. Simplify your report design, integration and deployment - and focus on what you do best, core application coding. Discover what's new with Crystal Reports now. http://p.sf.net/sfu/bobj-july _______________________________________________ OpenBabel-discuss mailing list OpenBabel-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
