Dear All,
I am facing a weird problem.
If I do (where mols is a list of molecules):
######
bb=a.mols[0]
core = Chem.MolFromSmarts('cc(c)c(=O)c(c)c')
match=bb.GetSubstructMatch(core)
bb
######
it works, and I see in my notebook the molecule with the matching atoms
highlighted.
However, if I do the same in a loop inside a method of a class, and send
the output to a pandas dataframe, the match is not highlighted when
visualizing the dataframe.
Even more weird, if a store the molecule (after having applied
GetSubstructMatch on it) in a class field (e.g. self.test), and then I do
myClass.test, the match appears on the screen..
I am using the latest version of Rdkit and ipython notebook.
Any help would be truly appreciated.
Best wishes,
Isidro
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