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Added missing phosphor to Brenk list#432

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kabu00002 wants to merge 1 commit intomasterfrom
add_missing_substructure
Open

Added missing phosphor to Brenk list#432
kabu00002 wants to merge 1 commit intomasterfrom
add_missing_substructure

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@kabu00002
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@kabu00002 kabu00002 commented Aug 21, 2025

Description

Added missing phosphor to Brenk list.

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  • Ready to go

@sakhawathsumit
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@kabu00002,
If you've conda installed, please run the talktorial from 'sepenv' branch as follows-
python main.py T003
Or directly on google colab using T003

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@mbackenkoehler mbackenkoehler left a comment

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With the following line fixed as well, we should be fine to re-run and merge.

phenol-ester c1ccccc1OC(=O)[#6]
phenyl-carbonate c1ccccc1OC(=O)O
phosphor P
phosphor-P-phthalimide [cR,CR]~C(=O)NC(=O)~[cR,CR]
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The bug seems to be in this line, where the phosphor line merged with the phtalimide one.

@mbackenkoehler
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For context, the Brenk list is found here

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3 participants