adding hybridization change filter

[RiesBen]

This PR adds a filter for hybridization_changes of atoms, disallowing them.

• general hybridization changes

[pep8speaks]

Hello @RiesBen! Thanks for updating this PR. We checked the lines you've touched for PEP 8 issues, and found:

• In the file src/kartograf/filters/element_change.py:

Line 57:78: W291 trailing whitespace
Line 70:1: W293 blank line contains whitespace
Line 70:1: W391 blank line at end of file

• In the file src/kartograf/tests/test_element_filters.py:

Line 45:46: W291 trailing whitespace

Comment last updated at 2024-01-30 18:39:36 UTC

[codecov]

Codecov Report

All modified and coverable lines are covered by tests ✅

Comparison is base (9757264) 96.16% compared to head (3a4e81b) 96.21%.

Additional details and impacted files

@@            Coverage Diff             @@
##             main      #35      +/-   ##
==========================================
+ Coverage   96.16%   96.21%   +0.04%     
==========================================
  Files          13       13              
  Lines         574      581       +7     
==========================================
+ Hits          552      559       +7     
  Misses         22       22              

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[richardjgowers]

this is good, would it also make sense to have a cyclohexane to benzene test too?

[RiesBen]

@richardjgowers yes that is a very important change filter (benzene to cyclohex). But we would need to check the all ring atoms, I think. Therefore this would be a ring-change filter, similar to your whole ring filter.