Spackman Peter R, Turner Michael J, McKinnon Joshua J, Wolff Stephen K, Grimwood Daniel J, Jayatilaka Dylan, Spackman Mark A
School of Molecular and Life Sciences, Curtin University, PO Box U1987, Perth, WA 6845, Australia.
School of Molecular Sciences, University of Western Australia, 35 Stirling Highway, Perth, WA 6009, Australia.
J Appl Crystallogr. 2021 Apr 27;54(Pt 3):1006-1011. doi: 10.1107/S1600576721002910. eCollection 2021 Jun 1.
is a native cross-platform program supported on Windows, MacOS and Linux with the primary function of visualization and investigation of molecular crystal structures, especially through the decorated Hirshfeld surface and its corresponding two-dimensional fingerprint, and through the visualization of void spaces in the crystal via isosurfaces of the promolecule electron density. Over the past decade, significant changes and enhancements have been incorporated into the program, such as the capacity to accurately and quickly calculate and visualize quantitative intermolecular interactions and, perhaps most importantly, the ability to interface with the and programs to calculate quantum-mechanical properties of molecules. The current version, , incorporates these and other changes, and the software can be downloaded and used free of charge for academic research.
是一个原生跨平台程序，支持Windows、MacOS和Linux，其主要功能是可视化和研究分子晶体结构，特别是通过修饰的赫什菲尔德表面及其相应的二维指纹，以及通过前分子电子密度的等值面可视化晶体中的空隙空间。在过去十年中，该程序进行了重大更改和增强，例如能够准确快速地计算和可视化定量分子间相互作用，也许最重要的是能够与 和 程序接口以计算分子的量子力学性质。当前版本 包含了这些和其他更改，该软件可免费下载并用于学术研究。
