Re: [Rdkit-discuss] Draw.MolsToGridImage error: got multiple values for keyword argument

[Paolo T. <pao...@gm...>]

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'
>
> Theliteral_eval function 
> <https://stackoverflow.com/questions/8494514/converting-string-to-tuple>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 
> <https://stackoverflow.com/questions/18950054/class-method-generates-typeerror-got-multiple-values-for-keyword-argument>
>
> and tried the suggestions there, but that did not help.
>
>
>
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