epam / Indigo

Universal cheminformatics toolkit, utilities and database search tools
http://lifescience.opensource.epam.com
Apache License 2.0
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Convert error! IndigoException: core: <query molecule> is not a molecule on saving structure in InChi #526

Closed AllaZhbanova closed 2 years ago

AllaZhbanova commented 2 years ago

Steps to reproduce:

  1. call indigo/convert options: {smart-layout: true, ignore-stereochemistry-errors: true, mass-skip-error-on-pseudoatoms: false,…} gross-formula-add-isotopes: true gross-formula-add-rsites: true ignore-stereochemistry-errors: true mass-skip-error-on-pseudoatoms: false smart-layout: true output_format: "chemical/x-inchi-aux" struct:

struct.zip Expected Result: User is able to save structure in InChi format Actual Result: {"error":"IndigoException: core: is not a molecule"}

even1024 commented 2 years ago

Not reproduced