Hi Greg,
On Sat, Dec 18, 2010 at 6:27 AM, Greg Landrum
greg.land...@gmail.com wrote:
I just checked in a set of changes that should get this
(mostly) working correctly. Here's a demonstration with Geldanamycin:
In [7]:
On Sat, Dec 18, 2010 at 6:27 AM, Greg Landrum greg.land...@gmail.com wrote:
For 'classic' aliphatic systems, double-bonds in
3-7-membered rings can only sensibly exist in the cis orientation, so
'ignoring' them would be ok. However, for 8-membered and above, cis or
trans are certainly
Dear All,
I have been investigating an issue that a colleague of mine identified.
He was working with the RDKit Canon Smiles node in Knime, and found that
for the natural product, Geldanamycin, the double-bond geometry
information was being lost during canonicalisation. I repeated this
result
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