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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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Update fingerprint.py #34

Closed stewu5 closed 5 years ago

stewu5 commented 5 years ago

Information sources: 1) http://www.scbdd.com/chemdes/list-fingerprints/ 2) https://www.rdkit.org/docs/GettingStartedInPython.html

Note to Liu:

  1. you can consider combining "MorganFingerprintiWithFeature" and "MorganFingerprint"
  2. also, there's a bug in Fingerprints(BaseDescriptor) for the MorganFingerprint (repeated)
codecov[bot] commented 5 years ago

Codecov Report

Merging #34 into master will not change coverage. The diff coverage is n/a.

Impacted file tree graph

@@          Coverage Diff           @@
##           master     #34   +/-   ##
======================================
  Coverage    74.1%   74.1%           
======================================
  Files          40      40           
  Lines        2402    2402           
======================================
  Hits         1780    1780           
  Misses        622     622
Impacted Files Coverage Δ
xenonpy/descriptor/fingerprint.py 48.43% <ø> (ø) :arrow_up:

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TsumiNa commented 5 years ago

@stewu5 THX! I prefer to left MorganFingerprintiWithFeature because of less parameters when use MorganFingerprint.