SMSD download | SourceForge.net

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).

Features

Maximum Common Subgraph (MCS)
Common Subgraph
Substructure
Java
Library
Small Molecule
Chemo-informatics
Substructure Search
Similarity Search
Tanimoto
Virtual Screening
Drug

Project Samples

sh SMSD -Q MOL -q Data/ATP.mol -T MOL -t Data/ADP.mol -O SMI -o -- -r -z -b -g

Example of N-MCS (MCSS): sh SMSD -T SDF -t Data/arom.sdf -N -O SMI -o -- -r -z -b -g

Project Activity

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License

Creative Commons Attribution License

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Additional Project Details

Operating Systems

BSD, Linux, Windows

Intended Audience

Agriculture, Developers, End Users/Desktop, Healthcare Industry, Non-Profit Organizations, Science/Research

User Interface

Java AWT, Java Swing, Java SWT

Programming Language

Java

Related Categories

Java Algorithms, Java Chemistry Software, Java Bio-Informatics Software

Registered

2013-02-01

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