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SMSD (Small Molecule Subgraph Detector)
SMSD is a Java based software library for calculating Maximum Common Subgraph (MCS) between small
molecules. This will help us to find similarity/distance between two molecules. MCS is also used for screening drug like compounds by hitting molecules, which share common subgraph
(substructure).
If you are using the SMSD, kinldy cite the following publication : S. Asad Rahman, M. Bashton, G. L. Holliday, R. Schrader and J. M. Thornton: Small Molecule Subgraph Detector (SMSD) Toolkit, Journal of Cheminformatics 2009, 1:12 doi:10.1186/1758-2946-1-12 News (14.11.2011) Note: The SMSD software was updated with a) a faster substructure search, b) MCS search options were changed, c) command line options were changed i.e. with latest CDK etc. The latest SMSD source code is available via github. Download: Click here to download SMSDDownload MCS search example Java code MCSSearch.javaDownload Substructure search example Java code SubstructureSearch.java
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