RingDecomposerLib: An Open-Source implementation of Unique Ring Families and Other Cycle Bases
Authors/Creators
- 1. Universität Hamburg, ZBH - Center for Bioinformatics, Bundesstraße 43, 20146 Hamburg, Germany
Description
The RingDecomposerLib is an ANSI-C library with a Python wrapper for calculation of Unique Ring Families (URFs) and other cycle bases (Relevant Cycles (RC), Smallest Set of Smallest Rings (SSSR)).
It has been developed at the Universität Hamburg, ZBH - Center for Bioinformatics, Research Group for Computational Molecular Design by Niek Andresen, Florian Flachsenberg and Matthias Rarey.
The library is distributed under the BSD 3-Clause license license.
Please Cite:
Kolodzik, A.; Urbaczek, S.; Rarey, M.
Unique Ring Families: A Chemically Meaningful Description of Molecular Ring Topologies.
J. Chem. Inf. Model., 2012, 52 (8), pp 2013–2021. 10.1021/ci200629w
Flachsenberg, F.; Andresen, N.; Rarey, M.
RingDecomposerLib: An Open-Source implementation of Unique Ring Families and Other Cycle Bases.
J. Chem. Inf. Model., 2017, 57 (2), pp 122–126. 10.1021/acs.jcim.6b00736
This package contains a C-library as well as an optional Python wrapper for the library.
Files
RingDecomposerLib-1.0-paper.zip
Files
(707.7 kB)
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Additional details
Related works
- Is identical to
- Software: https://github.com/rareylab/RingDecomposerLib/releases/tag/v1.0-paper (URL)
- Is supplement to
- Journal article: 10.1021/acs.jcim.6b00736 (DOI)
Software
- Repository URL
- https://github.com/rareylab/RingDecomposerLib
- Programming language
- C++ , Python