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
This message and any attachment are confidential and may be privileged or
otherwise protected from disclosure. If you are not the intended recipient, you
must not copy this message or attachment or disclose the contents to any other
person. If you have received this transmission in error, please notify the
sender immediately and delete the message and any attachment from your system.
Merck KGaA, Darmstadt, Germany and any of its subsidiaries do not accept
liability for any omissions or errors in this message which may arise as a
result of E-Mail-transmission or for damages resulting from any unauthorized
changes of the content of this message and any attachment thereto. Merck KGaA,
Darmstadt, Germany and any of its subsidiaries do not guarantee that this
message is free of viruses and does not accept liability for any damages caused
by any virus transmitted therewith.
Click http://www.merckgroup.com/disclaimer to access the German, French,
Spanish and Portuguese versions of this disclaimer.
------------------------------------------------------------------------------
Is your legacy SCM system holding you back? Join Perforce May 7 to find out:
• 3 signs your SCM is hindering your productivity
• Requirements for releasing software faster
• Expert tips and advice for migrating your SCM now
http://p.sf.net/sfu/perforce
_______________________________________________
Rdkit-discuss mailing list
[email protected]
https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
