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nlesc-nano / CAT

A collection of tools designed for the automatic construction, and subsequent analysis, of chemical compounds.
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ENH: When optimizing ligand conformations, fully relax the geometry before computing the cost function #237

Closed BvB93 closed 2 years ago

BvB93 commented 2 years ago

This improves the conformation of a number of branched ligands, e.g. CCCCCCCCC(CCCCCC)C(=O)O.

codecov[bot] commented 2 years ago

Codecov Report

Merging #237 (0ef426c) into master (28ad8cc) will decrease coverage by 1.53%. The diff coverage is 100.00%.

:exclamation: Current head 0ef426c differs from pull request most recent head 037cc59. Consider uploading reports for the commit 037cc59 to get more accurate results

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@@            Coverage Diff             @@
##           master     #237      +/-   ##
==========================================
- Coverage   67.99%   66.46%   -1.54%     
==========================================
  Files          50       50              
  Lines        4087     4082       -5     
  Branches      764      743      -21     
==========================================
- Hits         2779     2713      -66     
- Misses       1149     1197      +48     
- Partials      159      172      +13
Impacted Files Coverage Δ
CAT/attachment/ligand_opt.py 80.51% <100.00%> (-0.65%) :arrow_down:
CAT/recipes.py 82.35% <0.00%> (-17.65%) :arrow_down:
CAT/attachment/core_anchoring.py 63.46% <0.00%> (-11.54%) :arrow_down:
CAT/base.py 59.47% <0.00%> (-7.85%) :arrow_down:
CAT/data_handling/validate_input.py 50.00% <0.00%> (-7.82%) :arrow_down:
CAT/workflows/workflow.py 68.82% <0.00%> (-6.94%) :arrow_down:
CAT/attachment/remove_atoms_cm.py 80.00% <0.00%> (-5.00%) :arrow_down:
CAT/data_handling/str_to_func.py 84.09% <0.00%> (-4.55%) :arrow_down:
CAT/frozen_settings.py 64.40% <0.00%> (-3.39%) :arrow_down:
CAT/data_handling/validation_schemas.py 87.73% <0.00%> (-2.84%) :arrow_down:
... and 4 more

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BvB93 commented 2 years ago

This PR also seems to improve the quality of tertiary ammonium compounds such as CCCCCCCCCC[N+](C)(C)CCCCCCCCCC.