Try the new SMARTSminer!
13 August 2015
The SMARTSminer automatically generates discriminative patterns. Starting from two sets of molecules, one set containing molecules a pattern shall match and a second set containing patterns which shall not match, the algorithm searches for a sugraph with SMARTS functionalities. Integrated into the SMARTSeditor, these patterns are visualized and easily can be further modified and studied. The SMARTSeditor including the new SMARTSminer functionality can be downloaded from here.
Bietz, S. Schomburg, K. T. Hilbig, M. Rarey, M. (2015). Discriminative Chemical Patterns: Automatic and Interactive Design. Journal of Chemical Information and Modeling, in press.