On 1 February 2013 04:04, Greg Landrum <[email protected]> wrote:
> Short answer: it's a bug. I will fix it, but in the meantime you can
> work around it by passing the "kekulize=False" argument to the drawing
> function (you should probably kekulize the molecule yourself first if
> you want to see single and double bonds instead of the ugly dashed
> aromatic bonds).
>
Greg,
Thanks for the UpdatePropertyCache hint, I should know better after 2.5
years of using this toolkit.
Are you sure about the workaround you suggest above?
m = Chem.MolFromSmiles('CCN')
for a in m.GetAtoms():
a.SetProp("dummyLabel", "R" + str(a.GetIdx()))
Draw.MolToFile(m, 'test.png', kekulize=False)
Still does not show me the dummy labels ... (using RDKit 2012 12 1)
-
Jean-Paul Ebejer
Early Stage Researcher
<<attachment: test.png>>
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