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Meredith-Lab / volcalc

volcalc: Calculate Volatility of Chemical Compounds
https://meredith-lab.github.io/volcalc/
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Update usage section of README.md #65

Closed Aariq closed 11 months ago

Aariq commented 11 months ago

Usage section of README no longer reflects changes made in #38. Needs updating (in a separate PR because #38 is already A LOT)

KristinaRiemer commented 11 months ago

I think the Usage section of the README should be pared down, maybe to just a single compound example that has the code using get_mol_kegg to get an example mol file (emphasizing that the mol file can be downloaded in other ways) and then calc_vol on that example mol file (what to do about the path?). I'm waffling on whether multiple compound usage should even be shown here?

Aariq commented 11 months ago

Updated to a working example for now (oops, accidentally pushed to main instead of PR). Can make further improvements later as package documentation matures.