ENH: Add the angle_offset option for manually rotating ligand vectors

[BvB93]

Examples

optional:
    ligand:
        anchor:
            # Rotate the ligand vector by 45 degree along a plane defined by O(0)-C(1)-O(2)
            group: OC(=O)C
            group_idx: [0, 1, 2]
            angle_offset: 45

[codecov]

Codecov Report

Merging #202 (02f2fdc) into master (6b91d35) will decrease coverage by 1.23%.
The diff coverage is 69.23%.

❗ Current head 02f2fdc differs from pull request most recent head 5944a7b. Consider uploading reports for the commit 5944a7b to get more accurate results

@@            Coverage Diff             @@
##           master     #202      +/-   ##
==========================================
- Coverage   66.58%   65.35%   -1.24%     
==========================================
  Files          48       48              
  Lines        3819     3856      +37     
  Branches      665      672       +7     
==========================================
- Hits         2543     2520      -23     
- Misses       1114     1164      +50     
- Partials      162      172      +10     

Impacted Files	Coverage Δ
CAT/data_handling/anchor_parsing.py	71.13% <58.97%> (-9.52%)	⬇️
CAT/__version__.py	100.00% <100.00%> (ø)
CAT/attachment/ligand_anchoring.py	88.03% <100.00%> (+0.31%)	⬆️
CAT/attachment/ligand_opt.py	79.79% <100.00%> (-2.03%)	⬇️
CAT/utils.py	69.09% <100.00%> (+0.14%)	⬆️
CAT/recipes.py	52.94% <0.00%> (-47.06%)	⬇️
CAT/base.py	62.57% <0.00%> (-5.85%)	⬇️
CAT/attachment/edge_distance.py	71.69% <0.00%> (-5.67%)	⬇️
CAT/data_handling/validate_input.py	59.25% <0.00%> (-5.56%)	⬇️
CAT/attachment/remove_atoms_cm.py	80.00% <0.00%> (-5.00%)	⬇️
... and 7 more

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