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stk : A Python toolkit for supramolecular assembly

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Title: stk : A Python toolkit for supramolecular assembly
Authors: Turcani, L
Berardo, E
Jelfs, KE
Item Type: Journal Article
Abstract: A tool for the automated assembly, molecular optimization and property calculation of supramolecular materials is presented. stk is a modular, extensible and open-source Python library that provides a simple Python API and integration with third party computational codes. stk currently supports the construction of linear polymers, small linear oligomers, organic cages in multiple topologies, and covalent organic frameworks (COFs) in multiple framework topologies, but is designed to be easy to extend to new, unrelated, supramolecules or new topologies. Extension to metal-organic frameworks (MOFs), metallocycles or supramolecules, such as catenanes, would be straightforward. Through integration with third party codes, stk offers the user the opportunity to explore the potential energy landscape of the assembled supramolecule and then calculate the supramolecule’s structural features and properties. stk provides support for highthroughput screening of large batches of supramolecules at a time. The source code of the program can be found at https://github.com/supramolecular-toolkit/stk.
Issue Date: 5-Sep-2018
Date of Acceptance: 20-May-2018
URI: http://hdl.handle.net/10044/1/60369
DOI: https://dx.doi.org/10.1002/jcc.25377
ISSN: 0192-8651
Publisher: Wiley
Start Page: 1931
End Page: 1942
Journal / Book Title: Journal of Computational Chemistry
Volume: 39
Issue: 23
Copyright Statement: © 2018 The Authors. Journal of Computational Chemistry published by Wiley Periodicals, Inc. This is an open access article under the terms of the Creative Commons Attribution License, which permits use, distribution and reproduction in any medium, provided the original work is properly cited.
Sponsor/Funder: The Royal Society
Engineering & Physical Science Research Council (EPSRC)
Engineering & Physical Science Research Council (EPSRC)
Funder's Grant Number: UF120469
Keywords: Science & Technology
Physical Sciences
Chemistry, Multidisciplinary
high-throughput screening
supramolecular assembly
materials design
supramolecular chemistry
high-throughput screening
materials design
supramolecular assembly
supramolecular chemistry
0306 Physical Chemistry (incl. Structural)
0307 Theoretical and Computational Chemistry
Chemical Physics
Publication Status: Published
Open Access location: https://chemrxiv.org/articles/STK_A_Python_Toolkit_for_Supramolecular_Assembly/6127826
Online Publication Date: 2018-09-24
Appears in Collections:Chemistry
Faculty of Natural Sciences