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epam / Indigo

Universal cheminformatics toolkit, utilities and database search tools
http://lifescience.opensource.epam.com
Apache License 2.0
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Fullerene and 3D molecules are not represented as 3D in the Miew 3D window #1944

Open baranovdv opened 1 month ago

baranovdv commented 1 month ago

Steps to Reproduce

  1. Open CDX file from ChemDraw (Fullerene and 3D molecules) image

  2. Ketcher Mview image

Actual behavior Fullerene and 3D molecules are not represented as 3D in the Miew 3D window. Kindly see pictures. Task https://github.com/epam/ketcher/issues/4232

Expected behavior Fullerene and 3D molecules should be represented as 3D in the Miew 3D window.

Attachments FullereneCDX-example.zip

Related:

Environment details: • OS: Windows 10 Pro (version 22H2) x64 • Browser: Сhrome • Version: (122.0.6261.95) x64

Ketcher version 2.19.0 – rc.2 Indigo Toolkit Version 1.18.0-rc.6.0-g98bf384e0-x86_64-linux-gnu-11.2.1

Additional context: When converting from .cdx to .ket Indigo should return atoms with correct z-coordinate

AlexeyGirin commented 1 month ago

See https://github.com/epam/ketcher/issues/4291 for extra details (in comments)