Hi,
I'm not sure if it will work but you can try:
df['new'] = df['Transformation'].map(showLine_MMP)
Regards,
Samo
On Thu, May 8, 2014 at 4:31 PM, <paul.czodrow...@merckgroup.com> wrote:
> 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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