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.
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