Title |
jCompoundMapper: An open source Java library and command-line tool for chemical fingerprints
|
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Published in |
Journal of Cheminformatics, January 2011
|
DOI | 10.1186/1758-2946-3-3 |
Pubmed ID | |
Authors |
Georg Hinselmann, Lars Rosenbaum, Andreas Jahn, Nikolas Fechner, Andreas Zell |
Abstract |
The decomposition of a chemical graph is a convenient approach to encode information of the corresponding organic compound. While several commercial toolkits exist to encode molecules as so-called fingerprints, only a few open source implementations are available. The aim of this work is to introduce a library for exactly defined molecular decompositions, with a strong focus on the application of these features in machine learning and data mining. It provides several options such as search depth, distance cut-offs, atom- and pharmacophore typing. Furthermore, it provides the functionality to combine, to compare, or to export the fingerprints into several formats. |
Mendeley readers
Geographical breakdown
Country | Count | As % |
---|---|---|
Germany | 4 | 3% |
United Kingdom | 2 | 2% |
Spain | 2 | 2% |
United States | 2 | 2% |
India | 1 | <1% |
Russia | 1 | <1% |
Bulgaria | 1 | <1% |
Japan | 1 | <1% |
China | 1 | <1% |
Other | 0 | 0% |
Unknown | 100 | 87% |
Demographic breakdown
Readers by professional status | Count | As % |
---|---|---|
Researcher | 30 | 26% |
Student > Ph. D. Student | 23 | 20% |
Student > Master | 12 | 10% |
Student > Bachelor | 9 | 8% |
Other | 7 | 6% |
Other | 21 | 18% |
Unknown | 13 | 11% |
Readers by discipline | Count | As % |
---|---|---|
Chemistry | 31 | 27% |
Computer Science | 23 | 20% |
Agricultural and Biological Sciences | 18 | 16% |
Biochemistry, Genetics and Molecular Biology | 7 | 6% |
Engineering | 7 | 6% |
Other | 14 | 12% |
Unknown | 15 | 13% |