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Meredith-Lab / volcalc

volcalc: Calculate Volatility of Chemical Compounds
https://meredith-lab.github.io/volcalc/
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get_mol_kegg() to replace save_compound_mol() #34

Closed Aariq closed 1 year ago

Aariq commented 1 year ago

A new, vectorized function for downloading mol files from KEGG given vectors of compound IDs or pathway IDs. Returns a tibble including the IDs and the locations of the saved .mol files for use as input (eventually) to calc_vol()

One additional feature this has is that it queries the compound name and adds that to the title line of the .mol file. This could be used later by in calc_vol() to add compound name to the output rather than querying KEGG.

Aariq commented 1 year ago

Ok, this is actually ready for review now.