Dear RDKitters,
I started to play around with the great Chem.PandasTool contribution
provided by Nicholas and Samo.
Given such a data frame:
"
Transformation npairs
1 [*:1][H]>>[*:1]C 5
"
how do I depict the molecular transformation in the dataframe?
I guess that I somehow have to integrate this function
"
def showLine_MMP(in_string):
f = in_string.split("\t")
LHS = Chem.MolFromSmiles(f[0].split(">>")[0])
RHS = Chem.MolFromSmiles(f[0].split(">>")[1])
mols.append(LHS)
mols.append(RHS)
return Draw.MolsToGridImage(mols,molsPerRow=2)
"
but I'm not sure how to accomplish this.
Cheers & Thanks,
Paul
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