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Design and Implementation of Molecules Substructure in ChemDataBase

Author: PanKai
Tutor: ZhangRuiSheng
School: Lanzhou University
Course: Applied Computer Technology
Keywords: Chemical database SMILES SMARTS Chemical molecules Substructure Search
CLC: TP392
Type: Master's thesis
Year: 2009
Downloads: 83
Quote: 0
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Abstract


In recent decades , with the continuous development of chemistry , discovered and types of synthetic substances show explosive growth . At the same time , computers and other technology in the field of booming chemical database has become an essential tool in chemical research . Chemical information management needs are also growing with the chemical scientific research , information technology , and become an important research goals in the field of chemistry and computer , how to quickly and effectively manage data . An important application of data as database management , retrieval has been the focus of research in the database field , Similarly, the chemical molecular structure retrieval is also the field of chemical databases is an important research branch . The chemical specificity and complexity of the molecular structure , chemical molecular structure retrieval there are many different common database retrieval method . In this paper, an overview of the research status within the domestic and foreign chemical molecular structure retrieval , a simple generalization within the computer representation of the structure of chemical molecules , and this involves two chemical SMILES and SMARTS molecular linear encoder encoding specification a detailed description and comparison . The same time the development involved to the relevant technical conduct a brief introduction , the focus of the CDK chemical software development packages related class package and sub- structure to retrieve the realization mechanism carried out the study , put forward a to solve chemical molecular sub- structure retrieval methods of design and implementation of program Finally a simple application of the model .

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CLC: > Industrial Technology > Automation technology,computer technology > Computing technology,computer technology > Computer applications > A variety of dedicated database
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