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

[Konrad K. <kon...@ic...>]

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.