确定化学结构族性化处理方法研究

本文提出了一种用确定化学结构检索族性化学结构的方法。利用SMILES线性编码对环原子的识别能力首先将一个确定化学结构拆分成两部分：Ring和Fragment,然后根据Ring和Fragment族性属性描述分别族性化,最后将族性化表示的结构片断重新组装成一个族性化学结构。     

分子骨架在族性结构处理中的应用研究

利用计算机表示、存储和匹配族性结构面临的一个难题是如何将族性结构展开到一个合适的程度,既能避免过度枚举又包含族性结构应有的信息,本文根据族性结构特点,设计了一个程序用来提取族性结构中的环和环之间的连接片段,然后生成族性结构的分子骨架及相应的还原图,利用SMILES线性编码存储族性结构主要信息,避免了大部分的枚举。     

基于GSCCT的族性化学结构筛选方案

以处理族性结构信息的计算机表达式一族性结构紧缩关联表(Generic Structure Compact Connection Table，GSCCT)为基础，拟定了一套检索族性结构的筛选策略，即从GSCCT表中提取出主干环节点的预筛选方案。GSCCT表包含主干结构节点和叶结构节点，主干节点又分为环节点和非环节点两部分。叶结构节点中含有环节点时，将其提升为主干环节点。该结构匹配方法与传统的在原子节点层次上的算法不同，是在紧缩节点的层次上提取关键信息，即提取族性结构中的主要信息一环结构信息(或称指纹信息)进行预筛选，先不考虑非环节点和叶节点，以避免大量枚举。文中详细介绍了筛选思路和筛选功能的实现过程。     

族性结构匹配检索研究

概述了计算机化学中族性结构信息处理的发展情况,从理论上分析了族性结构匹配检索的策略,提出了族性结构数据库系统一致性和效率两原则,指出提高匹配效率需要找出原始族性结构的最佳展开点,对于建立高效率的族性结构匹配检索系统具有指导意义。     

用于化学专利标引的族性结构模板的设计与实现

对药物专利中族性结构进行标引是将专利文本信息转换成结构信息用于族性结构的匹配检索。本文根据国家知识产权局知识产权出版社数据研发中心提出的新的图形化标引语言GFL对近千余篇药物专利进行了标引。结合GFL的特点,统计分析药物专利中出现频率很高的结构片断,将这些结构片断的标引结果利用面向对象编程技术设计成一系列的族性模板,便于标引人员直接调用,有利于实现标引工作的半自动化。     

族性化学结构的计算机处理：族性结构文字描述部分的分析与存储

报告了一个基于形式语言的语法分析方法，对用ＤＥＬＡＧＥＳ描述语言描棕的族性结构文字描述部分进行分析，分析结果以语法树形式存放，以方便下一步的检索或匹配。由于使用了语法分析，程序可以报告文字描述可能存在的错误并指出错误的位置。     

族性化学结构的计算机处理－族性结构文字描述部分的分析与存储

报告了一个基于形式语言的语法分析方法，对用ＤＥＬＡＧＥＳ描述语言描述的族性结构文字描述部分进行分析。分析结果以语法树形式存放，以方便下一步的检索或匹配。由于使用了语法分析，程序可以报告文字描述可能存在的错误并指出错误的位置。     

语音和图象数字编码失真的主客观度量

简单概述了语音、图象波形的数字编码过程和编码失真的产生及其度量。重点介绍现行各种重要的失真度量方法和原理，以及今后的发展趋势。     

光学液位传感器(上)

文章描述了三种光学液位传感器的结构、工作原理和信号处理技术，第一种简单低耗非接触光学液位传感器仅由一个光源和一个光电接收器组成；第二种光纤易爆燃料液位传感器又分吸收和数字编码两种类型，前者由LED光源和多模光纤组成，后者利用光纤与光波导间的耦合，第三种荧光液位传感器利用掺杂玻璃或塑料中产生的荧光辐射来探测液位，本文为第一部分，主要介绍第一种光学液位传感器。     

关于族性检索系统的筛选方法简述

简要介绍上国际上３个最有代表性的族性结构检索系统（ＭａｒｋｕｓｈＤＡＲＣ系统、ＭＡＰＲＡＴ系统、ＧＥＮＳＡＬ／ＧＲＥＭＡＳ系统）的筛选方法和特点。     

化学结构的计算机处理（Ⅰ）：化学结构表述方法的一般介绍

化学结构化学化学家最普遍使用的语言，在化学知识的记录，传播和交中起着十分作用。随着计算机的普及，广大化学工作者希望用计算机来帮助处理化学结构。本文总结了迄今为止所提出的化学结构的计算机描述方法：系统命名法，碎片码、线性码等方法。简要评述了这些方法的特点，和应用，对几个有重要的影响系统作了较详细的介绍。     

A conceptual basis to encode and detect organic functional groups in XML

A conceptual basis to define and detect organic functional groups is developed. The basic model of a functional group is termed as a primary functional group and is characterized by a group center composed of one or more group center atoms bonded to terminal atoms and skeletal carbon atoms. The generic group center patterns are identified from the structures of known functional groups. Accordingly, a chemical ontology ‘Font’ is developed to organize the existing functional groups as well as the new ones to be defined by the chemists. The basic model is extended to accommodate various combinations of primary functional groups as functional group assemblies. A concept of skeletal group is proposed to define the characteristic groups composed of only carbon atoms to be regarded as equivalent to functional groups. The combination of primary functional groups with skeletal groups is categorized as skeletal group assembly. In order to make the model suitable for reaction modeling purpose, a Graphical User Interface (GUI) is developed to define the functional groups and to encode in XML format appropriate to detect them in chemical structures. The system is capable of detecting multiple instances of primary functional groups as well as the overlapping poly-functional groups as the respective assemblies.     

无证书的环签名方案

在传统数字签名机制中,用户的公钥需要由经过可信第三方(TTP)签名的证书来保证其可靠性,而Shamir的基于身份的签名机制尽管不再需要证书,但用户的私钥将无法避免地被TTP所托管。在2003年Asiacrypt上无证书签名的概念被提出,采用这种签名机制不仅无需证书,而且也解决了密钥托管的问题。文章在此基础上,首次提出了无证书环签名的概念,并且给出了一种构造无证书环签名方案的一般性方法.安全性分析表明用该方法构造的方案是安全的.作为例子,文章中还给出了一个具体的无证书环签名方案的实例。     

GEDMod – Towards a generic toolkit for emergency department modeling

The design of generic models, or generic building blocks, for health care operations has been discussed in depth and identified as one of the grand challenges for researchers in the field of Modeling and Simulation. In this paper we provide an investigative basis for answering recently raised research questions for a specific sub-domain of health care facilities and a specific Modeling and Simulation paradigm, i.e. Discrete Event Simulation Models of Emergency Departments. We perform a detailed analysis of a large set of published Emergency Department models. This analysis is executed following a structured conceptual modeling framework to ensure the coverage of key conceptual modeling aspects: objectives; input scenarios; output definitions, i.e. commonly used performance indicators; structural components such as physical resources and human resources (including expertise and skill levels); patient classifications (arrival modes, triage grades, complaint categories); patient pathways including triage, treatment (which possibly includes resuscitation or special care) and admission phases; and organizational structures including control policies. The resulting collection and classification of modeling archetypes are used as the basis for an initial generic modeling toolkit for Emergency Department operations. Thereby, the modeler is guided through the main steps of conceptual modeling of Emergency Departments and generic building blocks for each step are provided. The paper concludes with a discussion on the applicability and benefits of the resulting GEDMod framework along with the potential to combine the toolkit into a single generic Emergency Department model.     

Robust network structures for conserving total activity in Boolean networks

One of the typical properties of biological systems is the law of conservation of mass, that is, the property that the mass must remain constant over time in a closed chemical reaction system. However, it is known that Boolean networks, which are a promising model of biological networks, do not always represent the conservation law. This paper thus addresses a kind of conservation law as a generic property of Boolean networks. In particular, we consider the problem of finding network structures on which, for any Boolean operation on nodes, the number of active nodes, i.e., nodes whose state is one, is constant over time. As a solution to the problem, we focus on the strongly-connected network structures and present a necessary and sufficient condition.     

自然语言处理技术在药物专利检索中的应用研究

本文研究了自然语言处理技术在药物专利检索中的应用,开发出一套翻译软件,能够将药物专利中对族性变量的文本描述半自动化地转化为符合规则的GSCCT格式,为准确、高效地建立药物专利检索数据库打下了基础。     

Generic Quantum Markov Semigroups: the Fock Case

We introduce the class of generic quantum Markov semigroups. Within this class we study the class corresponding to the Fock case which is further split into four subclasses each of which contains both bounded and unbounded generators, depending on some global characteristics of the intensities of jumps. For the first two of these classes we find an explicit solution which reduces the problem of finding the quantum semigroup to the calculation of two classical semigroups, one of which is diagonal (in a suitable basis) and the other one is triangular (in the same basis). In the bounded case our formula gives the unique solution. In the unbounded case it gives one solution, which we conjecture to be the minimal one.