The geometry of atomic arrangement underpins the structural understanding of molecules in many fields. However, no general framework of mathematical/computational theory for the geometry of atomic arrangement exists. Here we present "Molecular Geometry (MG)" as a theoretical framework accompanied by "MG Operating System (MGOS)" which consists of callable functions implementing the MG theory. MG allows researchers to model complicated molecular structure problems in terms of elementary yet standard notions of volume, area, etc. and MGOS frees them from the hard and tedious task of developing/implementing geometric algorithms so that they can focus more on their primary research issues. MG facilitates simpler modeling of molecular structure problems; MGOS functions can be conveniently embedded in application programs for the efficient and accurate solution of geometric queries involving atomic arrangements. The use of MGOS in problems involving spherical entities is akin to the use of math libraries in general purpose programming languages in science and engineering.

中文翻译：

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MGOS：分子几何及其操作系统库

原子排列的几何结构是许多领域对分子结构理解的基础。然而，不存在用于原子排列几何的数学/计算理论的一般框架。在这里，我们将“分子几何（MG）”作为一个理论框架，伴随着“MG 操作系统（MGOS）”，它由实现 MG 理论的可调用函数组成。MG 允许研究人员根据体积、面积等基本但标准的概念对复杂的分子结构问题进行建模。 MGOS 将他们从开发/实施几何算法的艰巨而乏味的任务中解放出来，以便他们能够更多地专注于他们的主要研究问题. MG 有助于对分子结构问题进行更简单的建模；MGOS 功能可以方便地嵌入应用程序中，以高效准确地解决涉及原子排列的几何查询。在涉及球形实体的问题中使用 MGOS 类似于在科学和工程中使用通用编程语言中的数学库。