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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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BUG: Fix the ligand conformation optimizer failing for certain cyclic systems #249

Closed BvB93 closed 2 years ago

BvB93 commented 2 years ago

Rotating the beta-bond w.r.t. to a branch doesn't work if aforementioned bond is part of a ring-system.

codecov[bot] commented 2 years ago

Codecov Report

Merging #249 (eb7b7b6) into master (f737d61) will decrease coverage by 0.07%. The diff coverage is 100.00%.

@@            Coverage Diff             @@
##           master     #249      +/-   ##
==========================================
- Coverage   68.31%   68.24%   -0.08%     
==========================================
  Files          51       51              
  Lines        4236     4239       +3     
  Branches      791      791              
==========================================
- Hits         2894     2893       -1     
- Misses       1171     1175       +4     
  Partials      171      171
Impacted Files Coverage Δ
CAT/attachment/ligand_opt.py 81.49% <100.00%> (-1.04%) :arrow_down:

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