On Tue, Dec 3, 2013 at 11:43 AM, Dimitri Maziuk <dmaz...@bmrb.wisc.edu>wrote:
> On 12/03/2013 01:28 PM, Yoel wrote:
> > Dimitri,
> >
> > In this case you do know which way you are looking. For brevity let's
> > consider a tetrahedral carbon atom with four different substituents...
> the
> > first thing you do is to assign them priorities based on there atomic
> > numbers then you place the smallest priority backward... this gives you
> the
> > point of reference you need to say clockwise and anticlockwise...
> >
> > The algorithm may take a different form but these are the general rules.
> >
> > I hope it helps.
>
> No it doesn't, sorry.
>
> I have a message from Craig James here:
> http://forums.openbabel.org/stereo-config-td4656861.html that says it's
> based on "local connectivity around a single atom or bond". Please
> define "atomic numbers" in terms of "local connectivity around a single
> atom or bond".
>
Try this; the section entitled "Tetrahedral Centers" has an explanation of
the concept of an atom-centered stereochemistry specification.
http://opensmiles.org/opensmiles.html#_tetrahedral_centers
Craig
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