Timestamp:
Apr 28, 2021, 10:02:49 PM (4 years ago)
Author:
Frederik Heber <frederik.heber@…>
Branches:
Candidate_v1.7.0, stable
Children:
6b7765
Parents:
5aa337
git-author:
Frederik Heber <frederik.heber@…> (04/18/21 08:23:36)
git-committer:
Frederik Heber <frederik.heber@…> (04/28/21 22:02:49)
Message:

Added EvaluateStabilityAction to estimate a molecule's stability.

  • removes every bond and checks the energies of the products against the educt equipped with enough hydrogen molecules to compensate for the cut bond times its degree.
  • outputs a CSV file with entries per bond.
  • extended HomologyGraph to allow direct use of AtomIdSet, i.e. atomic ids coming from a selection in the World or from the molecule.
  • DOCU: Added subsection on this action to section homology.
  • TEST: Added regression test case.
File:
1 added

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