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SMILES layout fails if dearomotize-on-load is true #891

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evgeniiFrolov1 opened this issue Nov 7, 2022 · 0 comments
Closed

SMILES layout fails if dearomotize-on-load is true #891

evgeniiFrolov1 opened this issue Nov 7, 2022 · 0 comments
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@evgeniiFrolov1
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Steps to Reproduce

  1. call API /v2/indigo/layout with payload {"struct":"[#6]=,:[#6]","output_format":"chemical/x-indigo-ket","options":{"smart-layout":true,"ignore-stereochemistry-errors":true,"mass-skip-error-on-pseudoatoms":false,"gross-formula-add-rsites":true,"aromatize-skip-superatoms":true,"dearomatize-on-load":true}}

Expected behavior
Returns valid ket

Actual behavior
Status Code: 400, {"error":"struct data not recognized as molecule, query, reaction or reaction query"}

Indigo/Bingo version
"indigo_version":"1.8.0-rc.2.0-g2bf2ca41b-x86_64-linux-gnu-11.2.1"

Additional context
The same error reproduces in wasm module.
Also the same behaviour may be reproduced for other formats/structures which are not be able to dearomatized automatically

@evgeniiFrolov1 evgeniiFrolov1 changed the title SMILES layout failed if dearomotize-on-load is true SMILES layout fails if dearomotize-on-load is true Nov 7, 2022
@AlexanderSavelyev AlexanderSavelyev added this to the indigo-1.8.1 milestone Nov 7, 2022
@even1024 even1024 self-assigned this Nov 15, 2022
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