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Feature request: MOL or single-molecule SDF as output? #85

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baoilleach opened this issue Jul 5, 2024 · 3 comments
Open

Feature request: MOL or single-molecule SDF as output? #85

baoilleach opened this issue Jul 5, 2024 · 3 comments

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@baoilleach
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Would be nice to be able to use webservice for SMI->MOL.
@johnmay
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johnmay commented Jul 5, 2024

Isn’t this what the obabel command line is for? 😃

@baoilleach
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We're busy with WLN. Ask Mikey.

@nbehrnd
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nbehrnd commented Jul 5, 2024

Tangential: a conceptually similar structure2structure implementation relying on openbabel is provided by cheminfo.org

https://www.cheminfo.org/Chemistry/Cheminformatics/FormatConverter/index.html

There is no note which version of obabel is used (e.g., export to .png dysfunctional, to .svg missing), nor about an address to reach out for the maintainer(s). But contrasting to the public test pages of ChemDraw and Marvin, the site is capable to convert batches of input.

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@baoilleach @johnmay @nbehrnd