epam / ketcher

Web-based molecule sketcher
https://lifescience.opensource.epam.com/ketcher/demo.html
Apache License 2.0
442 stars 158 forks source link

smiles depicted uncorrect #2486

Open Fikar opened 1 year ago

Fikar commented 1 year ago

Steps to Reproduce

  1. Go to 'https://lifescience.opensource.epam.com/KetcherDemoSA/index.html'
  2. Click on 'Open->Paste from clipboard'
  3. Paste 'ClC1N=C(C2C=C(C3C=CC=CC=3)C=C3C([AlH2])C4C=C(C5C=CC=[2H]C=5)C(C5C=CC=CC=5)=CC=4C=23)N=C(C2C3SC4C(C=3C=C3C5=C(CC=23)C=CC=C5)=CC=CC=4)N=1'

Actual behavior image

Expected behavior image

Ketcher version 2.8.0 standalone

Additional context Marvin JS behavior image

Fikar commented 1 year ago

This is orginal smiles ClC1=NC(C2=C3C(C(C=CC=C4)=C4C3)=CC5=C2SC6=CC=CC=C65)=NC(C7=C(C(C=C(C8=CC=CC=C8)C(C9=C[2H]=CC=C9)=C%10)=C%10C%11[AlH2])C%11=CC(C%12=CC=CC=C%12)=C7)=N1