Google sheets hit picking: Difference between revisions
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To use Google sheets for hit-picking | To use Google sheets for hit-picking | ||
1. Put zinc_ids in sorted order in a column, e.g. B2-B100 | 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 | 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 | ||
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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 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 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")) | Put in cell K1: =IMPORTDATA(CONCATENATE("http://zinc15.docking.org/substances.csv?zinc_id-in=", JOIN("+", B2:B100),"&output_fields=predicted_gene_names purchasability supplier_codes")) | ||
Revision as of 17:01, 27 February 2019
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 purchasability supplier_codes"))