Adding a generic atom mapping scorer

[RiesBen]

this is a generic interface for all openFE scorers.

Todo:

• define Interface
• tests
• tokenizable
• User stories
• Find Update places (LOMAP, Ruler, OpenFE-Setup, Example Scripts and Notebooks)

[pep8speaks]

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

• In the file gufe/__init__.py:

Line 21:80: E501 line too long (90 > 79 characters)

• In the file gufe/ligand_network_planner.py:

Line 8:1: E302 expected 2 blank lines, found 1
Line 18:50: E231 missing whitespace after ':'
Line 18:80: E501 line too long (85 > 79 characters)
Line 19:80: E501 line too long (97 > 79 characters)
Line 29:22: E222 multiple spaces after operator
Line 32:5: E303 too many blank lines (2)
Line 32:66: E225 missing whitespace around operator
Line 32:80: E501 line too long (82 > 79 characters)
Line 36:80: E501 line too long (96 > 79 characters)
Line 36:81: E225 missing whitespace around operator

• In the file gufe/mapping/atom_mapping_scorer.py:

Line 28:80: E501 line too long (111 > 79 characters)
Line 40:80: E501 line too long (89 > 79 characters)

• In the file gufe/tests/test_setup_interfaces.py:

Line 9:80: E501 line too long (94 > 79 characters)
Line 14:80: E501 line too long (87 > 79 characters)

Comment last updated at 2024-08-27 15:32:59 UTC

[codecov]

Codecov Report

Attention: Patch coverage is 80.00000% with 2 lines in your changes missing coverage. Please review.

Project coverage is 98.84%. Comparing base (12bc644) to head (b3442bb).
Report is 12 commits behind head on main.

Files	Patch %	Lines
gufe/mapping/atom_mapping_scorer.py	77.77%	2 Missing ⚠️

Additional details and impacted files

@@            Coverage Diff             @@
##             main     #306      +/-   ##
==========================================
- Coverage   98.94%   98.84%   -0.10%     
==========================================
  Files          36       37       +1     
  Lines        1988     1998      +10     
==========================================
+ Hits         1967     1975       +8     
- Misses         21       23       +2     

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[IAlibay]

block pending discussion

discussion were held :)

[RiesBen]

moved to Fe setup structure #346