

This file contains an example of calculations of DCW and endpoint
for SMILES that is inserted in dialog box
O[CH]([CH](O)S(O)(=O)=O)S(O)(=O)=O
Selected threshold is 3

SMILES attribute (SA) : Correlation Weight :   SA defect
          [CH]........:             -0.2842:     0.00000
          [CH]........:             -0.2842:     0.00000
          O...........:              1.0406:     0.00000
          (...........:              0.8262:     0.00000
          (...........:              0.8262:     0.00000
          O...........:              1.0406:     0.00000
          (...........:              0.8262:     0.00000
          S...........:              0.2424:     0.00000
          (...........:              0.8262:     0.00000
          O...........:              1.0406:     0.00000
          (...........:              0.8262:     0.00000
          (...........:              0.8262:     0.00000
          =...........:              0.8085:     0.00000
          O...........:              1.0406:     0.00000
          (...........:              0.8262:     0.00000
          =...........:              0.8085:     0.00000
          O...........:              1.0406:     0.00000
          (...........:              0.8262:     0.00000
          S...........:              0.2424:     0.00000
          (...........:              0.8262:     0.00000
          O...........:              1.0406:     0.00000
          (...........:              0.8262:     0.00000
          (...........:              0.8262:     0.00000
          =...........:              0.8085:     0.00000
          O...........:              1.0406:     0.00000
          (...........:              0.8262:     0.00000
          =...........:              0.8085:     0.00000
          O...........:              1.0406:     0.00000
          O...(.......:              0.3221:     0.00000
          (...(.......:             -0.6827:     0.00000
          O...(.......:              0.3221:     0.00000
          O...(.......:              0.3221:     0.00000
          S...(.......:             -0.5465:     0.00000
          S...(.......:             -0.5465:     0.00000
          O...(.......:              0.3221:     0.00000
          O...(.......:              0.3221:     0.00000
          (...(.......:             -0.6827:     0.00000
          =...(.......:             -0.6052:     0.00000
          O...=.......:             -1.0993:     0.00000
          O...(.......:              0.3221:     0.00000
          =...(.......:             -0.6052:     0.00000
          O...=.......:             -1.0993:     0.00000
          O...(.......:              0.3221:     0.00000
          S...(.......:             -0.5465:     0.00000
          S...(.......:             -0.5465:     0.00000
          O...(.......:              0.3221:     0.00000
          O...(.......:              0.3221:     0.00000
          (...(.......:             -0.6827:     0.00000
          =...(.......:             -0.6052:     0.00000
          O...=.......:             -1.0993:     0.00000
          O...(.......:              0.3221:     0.00000
          =...(.......:             -0.6052:     0.00000
          O...=.......:             -1.0993:     0.00000
-----            SMILES defect          ----     0.00007

2 * Average SMILESdefect =     0.01041

This SMILES falls into Domain of applicability

DCW=     13.5591  Prediction for EndPoint=     18.8365
