Changing the Edge Color of the molecule in RDKit.MolDraw2D

[rururudolph145]

Hello,

I have been trying to draw a molecule with several highlights on a specific substructure.

By using highlightAtomColors I can change the color of molecule that I want to highlight like the image below.

My question is, is there an option where I can change the edge color/styles of the highlight as well? For example, I want to put a black border over the highlighted atom. Or maybe a dashed border over the highlighted atom just like the image below?

Thank you in advance.

[DavidACosgrove]

There is nothing in the drawing code to do that sort of thing thing directly, and it would be quite a lot of work to introduce it. It is possible to add arbitrary shapes to the image, however, so with a bit of work you could achieve the effect. At the bottom of this discussion #4832 there is some code that puts arcs on the drawing to show bond angles, and something similar could be used to put circles round the highlights in your case. You could probably change the style of the line as well. Dave

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On Sat, Jan 14, 2023 at 1:41 PM Rudolf Jason ***@***.***> wrote: Hello, I have been trying to draw a molecule with several highlights on a specific substructure. By using highlightAtomColors I can change the color of molecule that I want to highlight like the image below. [image: image] <https://user-images.githubusercontent.com/20742273/212474455-2b802ce7-15c8-4826-a80d-a4aa98609485.png> My question is, is there an option where I can change the edge color/styles of the highlight as well? For example, I want to put a black border over the highlighted atom. Or maybe a dashed border over the highlighted atom just like the image below? [image: image] <https://user-images.githubusercontent.com/20742273/212474769-d991a4ee-ae2c-4a0f-8099-569eaf032624.png> Thank you in advance. — Reply to this email directly, view it on GitHub <#5977>, or unsubscribe <https://github.com/notifications/unsubscribe-auth/ACGF2FX75PHQKPVOHIMR7XTWSKUIZANCNFSM6AAAAAAT3JBFPI> . You are receiving this because you are subscribed to this thread.Message ID: ***@***.***>

-- David Cosgrove Freelance computational chemistry and chemoinformatics developer http://cozchemix.co.uk