ScaffoldGraph: an open-source library for the generation and analysis of molecular scaffold networks and scaffold trees.

Abstract

ScaffoldGraph (SG) is an open-source Python library and command-line tool for the generation and analysis of molecular scaffold networks and trees, with the capability of processing large sets of input molecules. With the increase in high-throughput screening data, scaffold graphs have proven useful for the navigation and analysis of chemical space, being used for visualization, clustering, scaffold-diversity analysis and active-series identification. Built on RDKit and NetworkX, SG integrates scaffold graph analysis into the growing scientific/cheminformatics Python stack, increasing the flexibility and extendibility of the tool compared to existing software. SG is freely available and released under the MIT licence at https://github.com/UCLCheminformatics/ScaffoldGraph.