Google sheets hit picking

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To use Google sheets for hit-picking

  1. Sort zinc_ids numerically. This is really important because otherwise the results won't match up with the right compound.
    1. Put zinc_ids in a column, e.g. B2-B100'
    2. If you try to sort them directly, it will sort them lexigraphically, eg. put ZINC100 before ZINC34. So extract the zinc number from the zinc id by making a column 'ZINC_Number" by putting in cell C2
    3.    =VALUE(SUBSTITUTE(B2, "ZINC", ""))
      
    4. sort sort the cells by the ZINC_Number column by selecting the whole sheet and then data --> sort range... --> ZINC_Number
  2. To depict the molecules copy and paste the following in each cells in new column. E.g. put this in cell D2 to depict the molecule in B2
  3.    =IMAGE(CONCATENATE("http://zinc15.docking.org/substances/", B2, "-small.png"))
    
  4. 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/. As a sanity check include the zinc_id in the output column and verify that it corresponds with the input column
  5.    Put in cell E1: =IMPORTDATA(CONCATENATE("http://zinc15.docking.org/substances.csv?zinc_id-in=", JOIN("+", B2:B100),"&output_fields=zinc_id smiles mol_formula logp"))
       Put in cell I1: =IMPORTDATA(CONCATENATE("http://zinc15.docking.org/substances.csv?zinc_id-in=", JOIN("+", B2:B100),"&output_fields=mwt num_chiral_centers reactivity"))
       Put in cell L1: =IMPORTDATA(CONCATENATE("http://zinc15.docking.org/substances.csv?zinc_id-in=", JOIN("+", B2:B100),"&output_fields=predicted_gene_names purchasability supplier_codes"))