> A few questions regarding the next release: Are we releasing 2.2.4 or
> 2.3? Are there any new features? Do we want to include Noel's Kabsch
> alignment?
There have been many new features in trunk for 2.3, e.g., 2D depiction,
improved 3D coordinate generation, the GAFF force field, etc.
I'd be
Your suggestions are good, although I'm not always sure the best places to put
the code either. A few comments...
> 1. Dipole moments and higher order multipole moments. It is straightforward
> to compute these once a molecule is assigned a charge distribution using any
> method.
I've found th
I'm forwarding this from Jiahao Chen, who contributed the QEq and QTPIE charge
models to Open Babel. I'll reply in a second.
Begin forwarded message:
> From: Jiahao Chen
> Date: July 2, 2010 6:30:51 PM EDT
> To: Geoffrey Hutchison
> Subject: Properties derived from charge models - code structu
Well, for my part, I've decided to just work on documentation. There
are some corner cases for stereo support outstanding, but we've gotten
this far without their support so I think we can manage a bit longer.
The scripting languages have taken one step back with the move to the
new build system.
Hi,
A few questions regarding the next release: Are we releasing 2.2.4 or
2.3? Are there any new features? Do we want to include Noel's Kabsch
alignment?
There are probably more people interested in this and I don't think
there is a wiki page for coordination yet.
Tim
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