%div.well %h3 How to use batch prediction %p You have two options on how your comma sperated spreadsheet ( %strong CSV ) needs to be structured to work with the batch prediction. %br One with only a list of compounds you want to predict and one where you can keep any kind of ID for each compound for a better tracking of the results. %br Following examples for each option: %br %p %div.row %div.col-md-6 %strong Option 1: %br A spreadsheet with only %strong one column. %strong Important is the header containing the %strong type of the compounds. %strong SMILES or %strong InChI are accepted terms followed by corresponding compounds. %div.col-md-6 %table.help %tr.row %th.col-md-12 SMILES %tr.row %td.col-md-12 C1ccccc1NN %tr.row %td.col-md-12 Cc1ccc(cc1\N=C=O)/N=C=O %tr.row %td.col-md-12 OC(=O)c1ccc(cc1)C(=O)O %tr.row %td.col-md-12 ="..." %br %p %div.row %div.col-md-6 %strong Option 2: %br A spreadsheet with %strong two columns where the %strong first column must contain a header ID followed by any kind of ID you want to keep for the results and a %strong second column with a header SMILES or InChI followed by corresponding compounds. %div.col-md-6 %table.help %tr.row %th.col-md-4 ID %th.col-md-8 SMILES %tr.row %td.col-md-4 2735 %td.col-md-8 C1ccccc1NN %tr.row %td.col-md-4 A2 %td.col-md-8 O=C(OCCCC)C1=CC=CC=C1C(OCCCC)=O %tr.row %td.col-md-4 82 B-6 304663 %td.col-md-8 CC(C)(C)C1=CC2(C=C(C1=O)C(C)(C)C)CCC(=O)O2 %tr.row %td.col-md-4 ="..." %td.col-md-8 ="..." %br %p %strong Uploaded CSV files will be stored until you delete them. %strong You can repeat the prediction whenever you select a file in the list of uploads. %br %strong Please note that a new file uploaded with a same name from the list of existing files %strong will not overwrite the existing file and instead the existing file will be used !