Hi Soren, The molecules that come back from rxn.RunReactants() are not sanitized. If you do Chem.SanitizeMol() on the results you should (hopefully) see better behavior
-greg On Wed, Sep 30, 2015 at 1:50 AM, Soren Wacker <[email protected]> wrote: > > I have some molecule objects in a list 'out'. > When I try to draw the molecules with > > ``` > Draw.MolsToImage(out,subImgSize=(300,300)) > ValueError: Sanitization error: Can't kekulize mol > > ``` > > However, when I transform the objects to smiles and back to molecule > objects, > everything is OK. > > ``` > res = [ Chem.MolFromSmiles(Chem.MolToSmiles(molecule)) for molecule in out > ] > Draw.MolsToImage(res) > ``` > > The molecules originally came out of a reaction > `rxn.RunReactants((mol,))` > > I guess, the objects contain some information from the reactants. > Is there something I can do to the molecule objects to reset them? > > regards > Soren > > > > ------------------------------------------------------------------------------ > > _______________________________________________ > Rdkit-discuss mailing list > [email protected] > https://lists.sourceforge.net/lists/listinfo/rdkit-discuss > >
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