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Auto-Mech / mechanalyzer

Tools construction, manipulation, visualization of chemical mechanisms
MIT License
3 stars 15 forks source link

Fix: Corrects and comments out non-functional code #274

Closed avcopan closed 7 months ago

avcopan commented 7 months ago

If we need to re-assign stereo parities to the bond-broken structure, I see two approaches:

  1. Pass in a parity evaluator that simply returns True no matter what, which will assign arbitrary parities to all unassigned stereocenters that appear upon bond breaking.
  2. Calculate stereo from a geometry, if you have one, or generate a geometry and calculate stereo based on it.