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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 !
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