Oliver B Scott1, A W Edith Chan1. 1. Wolfson Institute of Biomedical Research, University College London, London WC1E 6BT, UK.
Abstract
SUMMARY: 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. AVAILABILITY AND IMPLEMENTATION: SG is freely available and released under the MIT licence at https://github.com/UCLCheminformatics/ScaffoldGraph.
SUMMARY: 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. AVAILABILITY AND IMPLEMENTATION: SG is freely available and released under the MIT licence at https://github.com/UCLCheminformatics/ScaffoldGraph.