SMARTScompareViewer

Overview

SMARTScompareViewer and the accompanying SMARTScompare command-line tool are the first algorithmic solutions for chemical pattern analysis and comparisons, especially designed for the SMARTS language. SMARTScompare determines similarity and subset relationships between SMARTS patterns. It is based on an exhaustive enumeration of SMARTS-distinguishable atom states employing the NAOMI chemistry model. The enumerated atom states are converted into fingerprints assigned to all nodes of the SMARTS pattern, enabling node-wise comparison for similarity and subset relations between SMARTS patterns. The full description of the SMARTScompare algorithm and a comprehensive analysis of SMARTS filter patterns can be found in the respective publications (see below). SMARTScompareViewer offers additional in-depth information about single comparisons in an interactive GUI. The tool visualizes SMARTS patterns as well as the calculated mapping between the nodes.

Software Availability

We are offering SMARTScompareViewer as part of our SMARTSplus web service. Please visit https://smarts.plus, go to Compare, and paste your SMARTS patterns.

SMARTScompareViewer is freely available for non-commercial and academic users for Linux, macOS, and Windows as part of our NAOMI ChemBio Suite. To download SMARTScompareViewer, register at https://software.zbh.uni-hamburg.de. Non-academic users can get an evaluation license free of charge. Only minimal setup steps are required to run SMARTScompareViewer. All feedback (software.zbh(at)uni-hamburg.de) is highly appreciated.

References

Schomburg, K.; Ehrlich, H. C.; Stierand, K.; Rarey, M. From Structure Diagrams to Visual Chemical Patterns. J Chem Inf Model 2010, 50 (9), 1529-1535. DOI: https://doi.org/10.1021/ci100209a 
Schmidt, R.; Ehmki, E. S. R.; Ohm, F.; Ehrlich, H. C.; Mashychev, A.; Rarey, M. Comparing Molecular Patterns Using the Example of SMARTS: Theory and Algorithms. J Chem Inf Model 2019, 59 (6), 2560-2571. DOI: https://doi.org/10.1021/acs.jcim.9b00250
Ehmki, E. S. R.; Schmidt, R.; Ohm, F.; Rarey, M. Comparing Molecular Patterns Using the Example of SMARTS: Applications and Filter Collection Analysis. J Chem Inf Model 2019, 59 (6), 2572-2586. DOI: https://doi.org/10.1021/acs.jcim.9b00249