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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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BLD: Allow installing `CAT` without the use of conda #221

Closed BvB93 closed 2 years ago

BvB93 commented 2 years ago

Automatically use install rdkit via pypi when it's not pre-installed via conda.

codecov[bot] commented 2 years ago

Codecov Report

Merging #221 (0ecf516) into master (aea7445) will increase coverage by 0.02%. The diff coverage is n/a.

Impacted file tree graph

@@            Coverage Diff             @@
##           master     #221      +/-   ##
==========================================
+ Coverage   68.36%   68.39%   +0.02%     
==========================================
  Files          50       50              
  Lines        4018     4021       +3     
  Branches      726      747      +21     
==========================================
+ Hits         2747     2750       +3     
- Misses       1111     1113       +2     
+ Partials      160      158       -2
Impacted Files Coverage Δ
CAT/attachment/edge_distance.py 71.69% <0.00%> (-5.67%) :arrow_down:
CAT/attachment/perp_surface.py 56.06% <0.00%> (-4.55%) :arrow_down:
CAT/jobs.py 15.89% <0.00%> (ø)
CAT/attachment/mol_split_cm.py 89.60% <0.00%> (+0.25%) :arrow_up:
CAT/attachment/ligand_opt.py 81.43% <0.00%> (+0.65%) :arrow_up:
CAT/frozen_settings.py 67.79% <0.00%> (+3.38%) :arrow_up:
CAT/data_handling/str_to_func.py 88.63% <0.00%> (+4.54%) :arrow_up:

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