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

Autor:	Scott OB; Wolfson Institute of Biomedical Research, University College London, London WC1E 6BT, UK., Edith Chan AW; Wolfson Institute of Biomedical Research, University College London, London WC1E 6BT, UK.
Jazyk:	angličtina
Zdroj:	Bioinformatics (Oxford, England) [Bioinformatics] 2020 Jun 01; Vol. 36 (12), pp. 3930-3931.
DOI:	10.1093/bioinformatics/btaa219
Abstrakt:	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. (© The Author(s) 2020. Published by Oxford University Press. All rights reserved. For permissions, please e-mail: journals.permissions@oup.com.)
Databáze:	MEDLINE
Externí odkaz:	Zobrazit plný text záznamu