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How to use batch prediction

You have two options to format your comma or tab sperated spreadsheet for batch predictions:


Option 1:
A spreadsheet with a single column and a header. The header should specify the input format (SMILES or InChI are accepted).
SMILES
C1ccccc1NN
Cc1ccc(cc1\N=C=O)/N=C=O
OC(=O)c1ccc(cc1)C(=O)O
...


Option 2:
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).
ID SMILES
2735 C1ccccc1NN
A2 O=C(OCCCC)C1=CC=CC=C1C(OCCCC)=O
82 B-6 304663 CC(C)(C)C1=CC2(C=C(C1=O)C(C)(C)C)CCC(=O)O2
... ...