Hi Paolo,
Your solution works perfectly. Thank you! - Konrad From: Paolo Tosco <paolo.tosco.m...@gmail.com> Date: Tuesday, February 25, 2020 at 6:34 PM To: Konrad Koehler <konrad.koeh...@icloud.com>, RDKit Discuss <rdkit-discuss@lists.sourceforge.net> Subject: Re: [Rdkit-discuss] Draw.MolsToGridImage error: got multiple values for keyword argument Hi Konrad, you should use the highlightAtomLists parameter rather than highlightAtoms, then your example will work. Cheers, p. On 25/02/2020 16:02, Konrad Koehler via Rdkit-discuss wrote: Hi everyone, I am having trouble using a mol property value to define highlighted atoms when generating an image. Starting from the beginning, I have defined a variable highlight_atom_numbers as a tuple: >>> type(highlight_atom_numbers) >>> <class 'tuple'> And set a mol property to this value: mol.SetProp("highlight_atom_numbers",str(highlight_atom_numbers)) I then tried to create a 2D image of the molecule with the “highlight_atom_numbers” highlighted: img=Draw.MolsToGridImage( act_mols, molsPerRow=4, subImgSize=(200,200), legends=[x.GetProp("_Name") for x in act_mols], highlightAtoms=[literal_eval(x.GetProp("highlight_atom_numbers")) for x in act_mols] ) Which generates the following error message: TypeError: Boost.Python.function() got multiple values for keyword argument 'highlightAtoms' The literal_eval function should return a single tuple and not multiple values. Anyone have any ideas for getting this to work? Thanks. - Konrad PS: I have tried googling for a solution, for example: Stack Overflow: TypeError got multiple values for keyword argument and tried the suggestions there, but that did not help. _______________________________________________ Rdkit-discuss mailing list Rdkit-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
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