yoshida-lab / XenonPy

XenonPy is a Python Software for Materials Informatics
http://xenonpy.readthedocs.io
BSD 3-Clause "New" or "Revised" License
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rdkit_desc_update #228

Closed stewu5 closed 3 years ago

stewu5 commented 3 years ago

Close #225

  1. include desc_list to allow selection of descriptor feature in rdkit
  2. change test as length of rdkit DescriptorFeature becomes 208 (originally 200)
TsumiNa commented 3 years ago

I have changed the rdkit version to 2020.09. Waiting for the test.

codecov[bot] commented 3 years ago

Codecov Report

Merging #228 (3116b16) into master (540c3b2) will increase coverage by 58.39%. The diff coverage is 100.00%.

Impacted file tree graph

@@             Coverage Diff             @@
##           master     #228       +/-   ##
===========================================
+ Coverage   35.43%   93.83%   +58.39%     
===========================================
  Files          95       26       -69     
  Lines        6824     2577     -4247     
===========================================
  Hits         2418     2418               
+ Misses       4406      159     -4247     
Impacted Files Coverage Δ
tests/descriptor/test_fingerprint.py 99.38% <100.00%> (ø)
xenonpy/model/training/dataset/__init__.py
xenonpy/model/training/clip_grad.py
xenonpy/inverse/iqspr/estimator.py
xenonpy/model/training/extension/validator.py
..._descriptors/descriptor/organic_comp_descriptor.py
xenonpy/mdl/modelset.py
xenonpy/datatools/splitter.py
xenonpy/__main__.py
xenonpy/contrib/ismd/reactor.py
... and 59 more

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