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Fix bug with FNT_Spec_hit_700_Test CSV Short where there is a key error #96

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aislinblack opened this issue Jun 7, 2020 · 1 comment
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Fix bug with FNT_Spec_hit_700_Test CSV Short where there is a key error #96

aislinblack opened this issue Jun 7, 2020 · 1 comment
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I believe this is because of the pains script converting our smiles to smarts, so when we try to track down a chemical it comes back wrong. The part that confuses me is that the chemical at fault: N=C1N/C(=N/NC(=O)COc2ccccc2)c2ccccc21 is a murcko smile within good smiles for [H]/N=C1/N/C(=N/NC(=O)COc2ccccc2)c2ccccc21
@aislinblack aislinblack mentioned this issue Jun 7, 2020
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Apparently only 16 of the 40 compounds show

@aislinblack aislinblack added High Priority bug Something isn't working labels Sep 9, 2020
@aislinblack aislinblack self-assigned this Sep 10, 2020
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