On 2013-03-27 22:04, Craig James wrote:
>
>
> Reinis Danne mailto:rei4...@gmail.com>>wrote:
>
> > I think it was the thread where I mentioned I'm working on
> > kekulization algorithm using graph theory (maximum matching). It
> > has been quite some time when I last looked at that co
Speaking of potential v2.4 projects. Alex Clark implemented an extension to MDL
Molfile with charge separation, etc.
(http://pubs.acs.org/doi/abs/10.1021/ci200488k)
http://sourceforge.net/projects/sketchel/files/SketchEl-1.56-src.tar.gz/download
Sadly, I don’t see a source code repository for f
Reinis Danne wrote:
> > I think it was the thread where I mentioned I'm working on
> > kekulization algorithm using graph theory (maximum matching). It
> > has been quite some time when I last looked at that code and it
> > is not yet usable.
>
>
I don't know if this overlaps with your work, but
On Wed, Mar 27, 2013 at 10:35 AM, Geoffrey Hutchison <
geoff.hutchi...@gmail.com> wrote:
> > Maybe a proposed simplification of the valence system
> > http://forums.openbabel.org/ImplicitH-failures-td2990439.html
> > should be looked at again.
>
>
> Copy/paste from Chris's earlier message:
> > A s
> I think it was the thread where I mentioned I'm working on
> kekulization algorithm using graph theory (maximum matching). It
> has been quite some time when I last looked at that code and it
> is not yet usable.
A maximal matching algorithm would be really great, since it would greatly
improve
> Maybe a proposed simplification of the valence system
> http://forums.openbabel.org/ImplicitH-failures-td2990439.html
> should be looked at again.
Copy/paste from Chris's earlier message:
> A simpler and more obvious model for this purpose has essentially a
> single IMPVAL for each charge sta
