jCompoundMapper: An Open Source Java Library and Command-Line Tool for Chemical Fingerprints

Georg Hinselmann, Lars Rosenbaum, Andreas Jahn, Nikolas Fechner, and Andreas Zell

University of Tuebingen, Center for Bioinformatics Tuebingen (ZBIT), Sand 1, 72076 Tuebingen, Germany


This page provides links for the different versions of jCompoundMapper. Additionally, it provides a tutorial for the command-line interface. The different Encodings can easily be accessed by creating a fingerprinter (they all start with "Encoding") object (e.g. Encoding2DAllShortestPaths). At the moment, the sources are hosted at our local repository. It is planned to create a Sourceforge project after the publication of the library.

Requirements: Java 1.6 runtime

Source Code

Jar Library    API-Doc

Binary Executable (See this tutorial)