Dear James,
On Fri, Dec 17, 2010 at 5:35 PM, James Davidson wrote:
>
> 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
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 ou
2 matches
Mail list logo
