epam / Indigo

Universal cheminformatics toolkit, utilities and database search tools
http://lifescience.opensource.epam.com
Apache License 2.0
315 stars 103 forks source link

Add/Remove explicit hydrogens OR dearomatize feature changes "!H" atoms to "Any atom" atoms #1543

Open AlexeyGirin opened 9 months ago

AlexeyGirin commented 9 months ago

Environment details (please complete the following information):

Describe the bug Add/Remove explicit hydrogens OR aromatize/dearomatize feature changes "!H" atoms to "Any atom" atoms

Steps to Reproduce

  1. Load from file: NotH.zip (unzip first)
  2. Press Add/Remove explicit hydrogens button OR Press Press Dearomatize button (Ctrl+Alt+A)

image

Actual behavior System changes "!H" atoms to "Any atom" atoms image

Expected behavior Doesn't change

AliaksandrDziarkach commented 9 months ago

Works as designed. 'A' means 'any atom except hydrogen': image

AlexeyGirin commented 9 months ago

Should be fixed. Atoms should not be changed