cheminfo / pubchem

MIT License
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[WIP] feat: adding experimental properties #11

Closed kjappelbaum closed 3 years ago

kjappelbaum commented 3 years ago

Should be squashed before merging.

Implements "Parsers" for basic computed and experimental properties. @lpatiny It is still "dirty" but maybe you can give it a look if you're fine with the overall approach. If you're ok I'll add more properties + tests and clean up.

Experimental properties

Computed properties

Apparently, for computed properties, there is always only one float. Sometimes with the unit, sometimes without. For this reason, i decided against the returnDetails option. The output will be of the form

{value: <number> 
references: <Object>}

where references is of the same form as everywhere else.

General

I didn't yet add the methods to the CompoundData class.

codecov[bot] commented 3 years ago

Codecov Report

Merging #11 (08b8961) into master (15198e1) will increase coverage by 1.94%. The diff coverage is 87.06%.

Impacted file tree graph

@@            Coverage Diff             @@
##           master      #11      +/-   ##
==========================================
+ Coverage   83.50%   85.44%   +1.94%     
==========================================
  Files           9       11       +2     
  Lines          97      213     +116     
  Branches       17       60      +43     
==========================================
+ Hits           81      182     +101     
- Misses         14       29      +15     
  Partials        2        2              
Impacted Files Coverage Δ
src/compoundData/getExperimentalData.js 76.92% <76.92%> (ø)
src/compoundData/getComputedData.js 100.00% <100.00%> (ø)

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