Example of input files

You should save SMILES of screened molecules into two files (Active vs.Inactive). It must be a text file with one SMILES per line (see example below).

Input File Format:

C1CC(=O)NC(=O)C1NC(=O)N(CCCl)N=O
C(C(=O)O)P(=O)(O)O.[Na+]
CCC(C)C1C(CC(=O)OC(C(=O)C(C(=O)NC(C(=O)N2CCCC2C(=O)N(C(C(=O)OC(C(C(=O)N1)NC(=O)C(CC(C)C)N(C)C(=O)C3CCCN3C(=O)C(C)O)C)CC4=CC=C(C=C4)OC)C)CC(C)C)C)C(C)C)O
C1CCC(CC1)NC(=O)N(CCSCCCl)N=O
CCC1CC2CC(C3=C(CCN(C2)C1)C4=CC=CC=C4N3)(C5=C(C=C6C(=C5)C78CCN9C7C(C=CC9)(C(C(C8N6C)(C(=O)OC)O)OC(=O)C)CC)OC)C(=O)OC
CCC1(C2=C(COC1=O)C(=O)N3CC4=CC5=CC=CC=C5N=C4C3=C2)O
...
...
CC(CNC(=O)CCOS(=O)(=O)C)NC(=O)CCOS(=O)(=O)C

Please note that for the proper statistical analyses you need to submit at least 50 active molecules. Small number of active molecules results in most cases in "no models" output.

Please also note that online version has limitations on the maximal number of input molecules (< 10,000).