Open Source Implementation of the Unique Ring Families Algorithm (Cheminformatics)
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README.md

RingDecomposerLib 1.0

Build Status Documentation Status

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 [University of Hamburg] (https://www.uni-hamburg.de/), [ZBH - Center for Bioinformatics] (http://www.zbh.uni-hamburg.de), [Research Group for Computational Molecular Design] (http://www.zbh.uni-hamburg.de/amd) by Niek Andresen, Florian Flachsenberg and Matthias Rarey.

The library is distributed under [BSD New] (https://opensource.org/licenses/BSD-3-Clause) 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

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

This package contains a C-library as well as an optional Python wrapper for the library.

Installation

See INSTALL or the documentation for detailed installation instructions.

Documentation

The documentation is available on ReadTheDocs as a HTML and as a PDF document.