Hello,
I would like to write a SMARTS that will match all of the individual atoms
in all possible heteroaromatic rings. Does anyone know of an elegant,
compact way to do this?
If one SMARTS will not work, I can concatenate SMARTS using
a vertical pipe, "|", as I proposed in an
Jason,
Thanks! I just thought of that for a 6-membered ring. A 5-membered
ring would be [a]1[a][a][a][a]1.
Hmmm... I was thinking of using "r" to specify a ring, but I don't think
that would be necessary. Correct?
Regards,
Jim Metz
-Original Message-
From:
My approach to this would depend on what you're trying to accomplish in the
end.
If you just want all the aromatic atoms you can just use "[a]". Unless you
do some extra work when you read in the molecules, any aromatic atom will
be in a ring. If you want to be really sure, you can do "[a;r]"
If
Hi,
In the old drawing code it was possible to pass drawing options to the
MolToImage method.
Lookng at the C++ signature of the new DrawMolecule
DrawMolecule( (MolDraw2D)self, (Mol)mol, (object)highlightAtoms,
(object)highlightBonds [, (object)highlightAtomColors=None [,
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