TauferLab/Data-Reduction-and-Octree-based-Clustering-of-Ligand-Conformations-in-Hadoop

This repository contains a linear clustering approach for large datasets of molecular geometries produced by high-throughput molecular dynamics simulations (e.g., protein folding and protein-ligand docking simulations) for our papers in Comp. Biol. Med. 2012 and HPCC 2012 conference. The clustering is adapted for MapReduce and implemented in Hadoop.

JavaNOASSERTION