On Sep 22, 2010, at 2:21 PM, Craig A. James wrote:
> Is there any harm in printing SP (and the other point groups) by default?
> Are we worried that it will break other SMILES parsers?
My viewpoint is that the SMILES spec describes those and implementors
should feel free to ignore those fields i
On 9/22/10 1:33 PM, Geoffrey Hutchison wrote:
>> Is there any harm in printing SP (and the other point groups) by default?
>> Are
>> we worried that it will break other SMILES parsers?
>
> That would be my worry. That we'd print SP or TB or whatever, and users would
> come back and complain it'
> Is there any harm in printing SP (and the other point groups) by default?
> Are we worried that it will break other SMILES parsers?
That would be my worry. That we'd print SP or TB or whatever, and users would
come back and complain it's not valid SMILES using Open Eye or ChemDraw or
somesuc
On 9/22/10 8:27 AM, Geoffrey Hutchison wrote:
> IMHO, since very little software handles SP stereo information, it should
> be enabled as an option to output with SMILES or canonical SMILES.
Is there any harm in printing SP (and the other point groups) by default? Are
we worried that it will br
> atom should be tetrahedral or square planar. I currently have a short
> list of atoms that are sp AFAIK: Rh, Ir, Pd, Pt, Au. There are also
> metals like Ni that can be both it seems. Can anyone give some advise
I think the main question should be "when do we output SP stereo?" Certainly,
if we
Hi,
FindStereogenicUnits doesn't detect square planar centers yet. It
would not be hard to add this but I'm not sure how to decide when an
atom should be tetrahedral or square planar. I currently have a short
list of atoms that are sp AFAIK: Rh, Ir, Pd, Pt, Au. There are also
metals like Ni that c
