updating with volume, issue, page numbers

[gianmarco-terrones]

https://doi.org/10.1021/acs.jcim.5c02733

Volume, issue, and page numbers were recently assigned to the molSimplify 2 paper. Reflecting these in molSimplify code.

[codecov]

Codecov Report

✅ All modified and coverable lines are covered by tests.
✅ Project coverage is 40.25%. Comparing base (de1a530) to head (4b02eb2).
⚠️ Report is 8 commits behind head on main.

Additional details and impacted files

@@            Coverage Diff             @@
##             main     #535      +/-   ##
==========================================
- Coverage   40.58%   40.25%   -0.33%     
==========================================
  Files          93       93              
  Lines       30079    30325     +246     
==========================================
  Hits        12207    12207              
- Misses      17872    18118     +246     

Flag	Coverage Δ
unittests	40.25% <ø> (-0.33%)	⬇️

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