using the recent release,

m = Chem.MolFromSmiles("N[C@@H](C)C(=O)O")
m2 = Chem.MolFromSmiles("N[C@@H](C)C(=O)O")
Chem.rdmolops.SanitizeMol(m2)



The two molecules above seem identical - MolFromSmiles already performs a
sanitization so why wouldn't they be?  They produce the same pickle,

pickle.dumps(m) == pickle.dumps(m2)

True


So why do they get treated differently by the drawing code? The only way to
return m2 to its original state is to run AssignStereoChemistry with force
= True.  What variable is being thrown off by SanitizeMol?

[image: Inline image 1]

Jason Biggs
------------------------------------------------------------------------------
Check out the vibrant tech community on one of the world's most
engaging tech sites, Slashdot.org! http://sdm.link/slashdot
_______________________________________________
Rdkit-discuss mailing list
Rdkit-discuss@lists.sourceforge.net
https://lists.sourceforge.net/lists/listinfo/rdkit-discuss

Reply via email to