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+%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 !