The RingDecomposerLib is a library for calculation of the unique ring families and related ring topology descriptions.

It is developed at the University of Hamburg, ZBH - Center for Bioinformatics by Niek Andresen, Florian Flachsenberg and Matthias Rarey.

The library is distributed under BSD New license, see the file LICENSE and BSD New.

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.

These pages are the documentation of the RingDecomposerLib library and the Python wrapper.

For installation instructions see here: install

Core library RingDecomposerLib

The documentation of the C library is available here: RingDecomposerLib.h

The testing util for the library documented is here: Test.c

A minimal example can be found here: Minimal Example

Python wrapper py_urf

The documentation of the Python wrapper can be found here: py_rdl.Calculator.Calculator, py_rdl.Graph.Graph

Example scripts that show how to use the Python wrapper together with RDKit can be found here: Minimal RDKit Example, RDKit Example

A minimal example im Python looks like this:

import py_rdl
data = py_rdl.Calculator.get_calculated_result([(0,1),(1,2),(2,3),(3,4),(4,5),(5,0)])
print(data.get_nof_urf())