Citation: HUO Wei-Feng, LI Yi, LU Jun-Ran, YU Ji-Hong, XU Ru-Ren, LI Jing. A Computational Method for Specified Substructure Search in Inorganic Crystal Structures[J]. Acta Physico-Chimica Sinica, ;2012, 28(03): 536-540. doi: 10.3866/PKU.WHXB201201041 shu

A Computational Method for Specified Substructure Search in Inorganic Crystal Structures

HUO Wei-Feng ¹ ,
LI Yi ^1, ,
LU Jun-Ran ¹ ,
YU Ji-Hong ¹ ,
XU Ru-Ren ¹ ,
LI Jing ²

1.
1. State Key Laboratory of Inorganic Synthesis and Preparative Chemistry, Jilin University, Changchun 130012, P. R. China;
2. Department of Applied Mechanics, University of Science and Technology Beijing, Beijing 100083, P. R. China

Received Date: 17 November 2011
Available Online: 4 January 2012
Fund Project: 国家自然科学基金(21001049)资助项目 (21001049)

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 al rithm. 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.
- Inorganic crystal structure,
- Database,
- Substructure search,
- VF2 al rithm,
- Zeolite,
- Building unit
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