TreeWidth Calculations on Molecules
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Evaluates the Tree Width on molecular graphs. This code uses the libtw library to evaluate the tree decomposition and the tree width for arbitrary graphs. This repository provides an adapter class to convert a CDK IAtomContainer object to the graph data structure supported by libtw and a simple driver to read a SMILES file and report the timings and tree width values. The driver currently uses a single algorithm to get the upper bound on the tree width.

To compile and run, you should have the comprehensive CDK jar file and the libtw jar file in your CLASSPATH.