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%div.well
%h3 How to use batch prediction
%p
You have two options to format your comma or tab sperated spreadsheet for batch predictions:
%br
%p
%div.row
%div.col-md-6
%strong Option 1:
%br
A spreadsheet with a single column and a header. The header should specify the input format (SMILES or InChI are accepted).
%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 two columns and a header. The first column may contain an arbitrary ID,
the second column the compound structure (as SMILES or InChI).
The header consists of "ID" followed by the input format (SMILES or InChI).
%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
Uploaded files will be stored until you delete them. You can repeat the prediction by selecting a file in the list of uploads.
%br
If you upload a file with the same name as one of the existing files, the existing file will be used.
If you want to replace an existing file delete it first!
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