epam / Indigo

Universal cheminformatics toolkit, utilities and database search tools
http://lifescience.opensource.epam.com
Apache License 2.0
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Seven or eight valence atoms with Dative bonds in the ring cause performance degradation for Add/remove hydrogens operation #1835

Open AlexeyGirin opened 5 months ago

AlexeyGirin commented 5 months ago

Steps to Reproduce

  1. Load from file: Seven or eight valence atoms with Dative bonds in the ring cause performance degradation for Add-remove hydrogens operation.zip
  2. Press Add/Remove implicit hydrogens button image

Actual behavior System turns into infinite calculation (for Valence=7 it took 76 seconds to calculate) But if you delete one bond (i.e. make it not cycle) - it works very fast NOTE: For Ring Topology of bonds - it works fast! NOTE: For Hydrogen bonds - same problem - works extremely slow (but with ring topology - fast)

Expected behavior It works as fast as not cycled molecule with same number of atoms image

Ketcher version [e.g. v2.4.2].

AlexeyGirin commented 4 months ago

Moved to Refined Backlog since not fixed over 2 releases