一种在无机晶体结构中检索特定子结构的计算机方法

提出了一种针对无机晶体化合物的子结构检索方法.该方法以VF2子图同构算法为基础,针对无机晶体化合物的结构特点,采用了两种策略以提高子结构检索的效率:(1)引入晶体的对称性信息避免了在等价原子间进行的大量重复性计算;(2)采用结构编码预筛选可以有效地减少目标结构的数量.我们以在无机微孔分子筛数据库中进行子结构检索为例测试该方法的有效性.测试结果表明,该方法可以快速且准确地在分子筛数据库中检索包含特定子结构的记录.两种检索策略的引入大大降低了子结构检索的复杂度,检索速度可提高3-5个数量级.该方法通过Perl语言实现,具有较好的可移植性.

A Computational Method for Specified Substructure Search in Inorganic Crystal Structures

In this paper,a computational method for the substructure search in inorganic crystal structures is proposed.This method is based on the VF2 subgraph isomorphism algorithm.Furthermore, two additional approaches have been introduced into this method to improve the calculation efficiency of VF2:(1)introduction of crystal symmetry information with a view to avoiding redundant calculations among equivalent nodes(atoms);(2)a prescreening encoding treatment to enhance the calculation efficiency by greatly reducing the number of target structures.We tested the efficiency of this method by searching the zeolite crystal structure database from the International Zeolite Association for entries containing specified building units.The test results showed that this method could quickly and correctly retrieve all the entries containing the queried substructure in the zeolite structure database.The introduction of crystal symmetry information and the prescreening encoding treatment greatly reduce the complexity of substructure search. The search speed was significantly enhanced by at least 3-5 orders of magnitude.This method was developed using Perl programming language,ensuring that this method could be easily applied to various platforms.