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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Categories

Algorithms, Chemistry, Bio-Informatics

License

Creative Commons Attribution License

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SMSD Web Site

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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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