I am trying to depict R groups using a labels like "R1", "R2" etc.
>From a previous discussion:
http://www.mail-archive.com/rdkit-discuss@lists.sourceforge.net/msg01793.html
"Here's what's going on currently:
By default the rendering code uses atom.GetSymbol() to determine what
should show up in the drawing. atom.GetSymbol() using the atomic
number, unless the atom has the property "dummyLabel" set. If that
property is set, it's used. It should also be checking for the
property "_MolFileRLabel"."
I assumed that setting dummyLabel should be enough and this would work:
m = Chem.MolFromSmiles('CCN')
for a in m.GetAtoms():
a.SetProp("dummyLabel", "R" + str(a.GetIdx()))
Draw.MolToFile(m, 'test.png')
Any idea why I do not get my R labels?
Many Thanks,
-
Jean-Paul Ebejer
Early Stage Researcher
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