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How to render smile as a Lewis structure #388

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rafalou38 opened this issue Sep 23, 2023 · 3 comments
Open

How to render smile as a Lewis structure #388

rafalou38 opened this issue Sep 23, 2023 · 3 comments

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@rafalou38
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How can I render my smile string like this:
final_54a2ade51864d1 84104675

And not like this:
image

I know that might be unusual, but I really need that, I would like to draw many smiles as SVG to display in my website.

If it's not possible with RDKit is there an alternative I could use ?

@rafalou38 rafalou38 changed the title How to draw MOL as a Lewis structure How to render smile as a Lewis structure Sep 23, 2023
@MichelML
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MichelML commented Sep 23, 2023

Thank you for this question @rafalou38 , rdkit-js cannot do that at the moment. Question is: Can the core RDKit library do that? cc @greglandrum @ptosco

If so, we could consider adding this feature in rdkit-js. But, like you said, this is the first time I see this being requested.

@greglandrum
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I somehow just saw this this morning.
It's not at all clear to me how the thing being requested is more of a "Lewis structure" than the default drawing is.
@rafalou38 can you be more specific about what the differences you would like to see are?

@rafalou38
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rafalou38 commented Dec 31, 2023

Sorry i’m kind of late replying this message.
I'm a french student and in the level I'm at, maybe in some other countries the molecules are usually represent in this form.
I can give examples from my copybook:
Screenshot_20231231_170252_Chrome.jpg

I was planning on making an game to help me and other students to learn the topic and struggled because each library would give me the molecules in the second format. Which we don't know we'll and isn't representative of what we can get in our exams.
That's why I opened this issue.

It's basically the same but without hiding C and H and collapsing the H as H3 H2 ...

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