Google sheets hit picking
From DISI
To use Google sheets for hit-picking
- Sort zinc_ids numerically. This is really important because otherwise the results won't match up with the right compound.
- Put zinc_ids in a column, e.g. B2-B100'
- 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
- sort sort the cells by the ZINC_Number column by selecting the whole sheet and then data --> sort range... --> ZINC_Number
=VALUE(SUBSTITUTE(B2, "ZINC", ""))
=IMAGE(CONCATENATE("http://zinc15.docking.org/substances/", B2, "-small.png"))
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"))