Difference between revisions of "Google sheets hit picking"

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(how to use google sheets for hit-picking)
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Revision as of 10:49, 17 December 2018

To use Google sheets for hit-picking

1. Put zinc_ids in sorted order in a column, e.g. B2-B100 2. To depict the molecules copy and paste the following in each cells in new column. E.g. put this in cell C2 to depict the molecule in B2

   =IMAGE(CONCATENATE("http://zinc15.docking.org/substances/", B2, "-small.png"))

3. Use IMPORTDATA to populate additional columns of interest in the header of the next columns. It looks like it can only load 3 columns at a time, so for example put the first cell D1, the next . Look up additional columns of interest here `http://zinc15.docking.org/substances/help/`

   Put in cell D1: =IMPORTDATA(CONCATENATE("http://zinc15.docking.org/substances.csv?zinc_id-in=", JOIN("+", B2:B100),"&output_fields=smiles mol_formula logp"))
   Put in cell G1: =IMPORTDATA(CONCATENATE("http://zinc15.docking.org/substances.csv?zinc_id-in=", JOIN("+", B2:B100),"&output_fields=mwt num_chiral_centers reactivity"))
   Put in cell K1: =IMPORTDATA(CONCATENATE("http://zinc15.docking.org/substances.csv?zinc_id-in=", JOIN("+", B2:B100),"&output_fields=predicted_gene_names supplier_codes"))