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stoichiometry bug? #25

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hariszaf opened this issue Sep 28, 2024 · 2 comments
Open

stoichiometry bug? #25

hariszaf opened this issue Sep 28, 2024 · 2 comments

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@hariszaf
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hariszaf commented Sep 28, 2024

Hey @Biomerene ,
is there a chance in line 106 you wanted it to return the empyt list rxn_cpds_array of line 103?
As is now, it fails.

https://github.com/MGXlab/DNNGIOR/blame/c2464362cce0f08230f22aa729224d5f5a692fe2/dnngior/MSEED_reactions.py#L106

you may have a look in this test too:
https://github.com/MGXlab/DNNGIOR/actions/runs/11086814215/job/30804806478

@Biomerene
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Biomerene commented Sep 28, 2024

This is not my code, but I think the problem is line 135, which should probably read return rxn_cpds_dict returning the empty dictionary if the stochiometry string is empty.

https://github.com/MGXlab/DNNGIOR/blame/c2464362cce0f08230f22aa729224d5f5a692fe2/dnngior/MSEED_reactions.py#L135

@hariszaf
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That's what I assumed too. @danielriosgarza it that correct?
may I fix that as suggested?

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