search

epam / Indigo

Universal cheminformatics toolkit, utilities and database search tools
http://lifescience.opensource.epam.com
Apache License 2.0
314 stars 102 forks source link

Convert method for InChi and InChi Aux formats doesn't accept empty structure #548

Closed ViktoriiaFedotkina closed 2 years ago

ViktoriiaFedotkina commented 2 years ago

Steps to reproduce:

  1. Request /v2/indigo/convert with the following options:

options: {smart-layout: true, ignore-stereochemistry-errors: true, mass-skip-error-on-pseudoatoms: false,…} output_format: "chemical/x-inchi-aux"

or

options: {smart-layout: true, ignore-stereochemistry-errors: true, mass-skip-error-on-pseudoatoms: false,…} output_format: "chemical/x-inchi"

and struct struct.txt

Expected result: Receive correct struct (InChI=1S// string for InChi)

Actual result: Receiving 400 and error: IndigoException: inchi-wrapper: Indigo-InChI: InChI generation failed: Empty structure. Code: 2.

AllaZhbanova commented 2 years ago

Fixed, tested 2.4