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ihmwg / python-ihm

Python package for handling IHM mmCIF and BinaryCIF files
MIT License
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Add elements for formula weight calculations #100

Closed bienchen closed 1 year ago

bienchen commented 1 year ago

I added almost the whole periodic table of elements to ihm.ChemComp. But maybe it would be better to use the exact same values as RCSB, if they calculate formula weight for mmCIF files. I used values found at PubChem.

codecov-commenter commented 1 year ago

Codecov Report

Merging #100 (b857f20) into main (e5f2dc5) will not change coverage. The diff coverage is n/a.

Impacted file tree graph

@@           Coverage Diff           @@
##             main     #100   +/-   ##
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  Coverage   99.79%   99.79%           
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  Files          29       29           
  Lines        7195     7195           
  Branches     1705     1705           
=======================================
  Hits         7180     7180           
  Misses         13       13           
  Partials        2        2
Impacted Files Coverage Δ
ihm/__init__.py 100.00% <ø> (ø)

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