Re: [OpenBabel-Devel] Simplying (and fixing) bindings

2011-12-07 Thread My Th
Hi! Please teach CMake to install bindings in standard locations as distutils is doing. That should help distributions also. Reinis -- Cloud Services Checklist: Pricing and Packaging Optimization This white paper is

Re: [OpenBabel-Devel] Simplying (and fixing) bindings

2011-12-07 Thread Noel O'Boyle
I'm afraid, it's not possible to ask disutils the location of the site-packages folder (believe me, I have tried, googled, everything). As a result, we have no choice. In any case, this simplifies everything and I wouldn't change it back now. The user just needs to add the lib directory to

[OpenBabel-Devel] [PATCH] Fix [#1v2] hydrogen valence calculation

2011-12-07 Thread roger
I've discovered a subtle bug in the calculation of OBAtom::KBOSum(), specifically in OBAtom::GetImplicitValence, that causes the incorrect value to be returned for hydrogens with valence greater than one. This manifests itself as the failure of obgrep to match the SMARTS [v2] against the

Re: [OpenBabel-Devel] [PATCH] Inefficient idiom with STL empty() and size()

2011-12-07 Thread Geoff Hutchison
and so on. There was once a time I'd have fixed this is g++, but I'm getting old. Hopefully, there's a willing volunteer to audit and fix the source tree. Well, I got the low-hanging fruit with a grep test: % grep 'empty()' *.cpp | grep 'size()' The benefit of fixing this in our source code