Difference between revisions of "Google sheets hit picking"

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(how to use google sheets for hit-picking)
 
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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 09:01, 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"))