发布求助
文献互助 智能选刊 最新文献

Tetrahedron Computer Methodology最新文献

筛选
英文 中文
Macintosh microsoft word format 微软word格式
Tetrahedron Computer Methodology Pub Date : 1989-01-01 DOI: 10.1016/0898-5529(89)90024-9
{"title":"Macintosh microsoft word format","authors":"","doi":"10.1016/0898-5529(89)90024-9","DOIUrl":"https://doi.org/10.1016/0898-5529(89)90024-9","url":null,"abstract":"","PeriodicalId":101214,"journal":{"name":"Tetrahedron Computer Methodology","volume":"2 1","pages":"Page 3"},"PeriodicalIF":0.0,"publicationDate":"1989-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1016/0898-5529(89)90024-9","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"136515852","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Cluster analysis for chemists 化学家聚类分析
Tetrahedron Computer Methodology Pub Date : 1989-01-01 DOI: 10.1016/0898-5529(89)90042-0
Peter Senn
{"title":"Cluster analysis for chemists","authors":"Peter Senn","doi":"10.1016/0898-5529(89)90042-0","DOIUrl":"10.1016/0898-5529(89)90042-0","url":null,"abstract":"<div><p>The simplest versions of cluster analysis currently in use are very easy to grasp. Such a straightfoward clustering technique is explained in detail and a sample analysis covering five isomers of an organic compound is presented. Cluster analysis is normally used in conjunction with other techniques of multivariate analysis. Some examples where multivariate analysis has been applied to problem solving in Chemistry are briefly described and for an in-depth discussion of some pitfalls encountered in practical applications the reader is referred to the literature.</p></div>","PeriodicalId":101214,"journal":{"name":"Tetrahedron Computer Methodology","volume":"2 3","pages":"Pages 133-140"},"PeriodicalIF":0.0,"publicationDate":"1989-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1016/0898-5529(89)90042-0","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"79877268","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 2
IGOR2: a PC-program for generating new reactions and molecular structures IGOR2:一个生成新反应和分子结构的pc程序
Tetrahedron Computer Methodology Pub Date : 1989-01-01 DOI: 10.1016/0898-5529(89)90034-1
Johannes Bauer ∗
{"title":"IGOR2: a PC-program for generating new reactions and molecular structures","authors":"Johannes Bauer ∗","doi":"10.1016/0898-5529(89)90034-1","DOIUrl":"10.1016/0898-5529(89)90034-1","url":null,"abstract":"<div><p>The PC program <strong>IGOR2</strong> can be used to generate chemical reactions as well as structural features of molecules. The mode of operation and the practical use of <strong>IGOR2</strong> are explained. Its application is illustrated by example runs that are described in detail. The <strong>IGOR2</strong> program and the example data files are included on disk. The manual is included as an appendix.</p></div>","PeriodicalId":101214,"journal":{"name":"Tetrahedron Computer Methodology","volume":"2 5","pages":"Pages 269-280"},"PeriodicalIF":0.0,"publicationDate":"1989-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1016/0898-5529(89)90034-1","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"85798043","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 26
HBA: New algorithm for structural match and applications HBA:结构匹配的新算法及其应用
Tetrahedron Computer Methodology Pub Date : 1989-01-01 DOI: 10.1016/0898-5529(89)90009-2
Xu Jun ∗, Zhang Maosen
{"title":"HBA: New algorithm for structural match and applications","authors":"Xu Jun ∗,&nbsp;Zhang Maosen","doi":"10.1016/0898-5529(89)90009-2","DOIUrl":"https://doi.org/10.1016/0898-5529(89)90009-2","url":null,"abstract":"<div><p>The concept of WALKING on structures is proposed, and the partial ordering between a structure and a query structure (substructure) is also created by means of WALKING. Based upon the concepts above, the authors create the Heuristic-Backtracking Algorithm (HBA) of structural match with high performance. The applications of HBA in molecular graphics, synthetic planning, spectrum simulation, the representation and recognition of general structures are discussed. The source code (HBA.PAS) and executable code (HBA.COM) plus input files (DEMO∗.HBA) are included on disk.</p></div>","PeriodicalId":101214,"journal":{"name":"Tetrahedron Computer Methodology","volume":"2 2","pages":"Pages 75-83"},"PeriodicalIF":0.0,"publicationDate":"1989-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1016/0898-5529(89)90009-2","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"91725192","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 5
KC expert — a knowledge-based tool for chemists KC专家-化学家的知识为基础的工具
Tetrahedron Computer Methodology Pub Date : 1989-01-01 DOI: 10.1016/0898-5529(89)90028-6
G.Scott Owen ∗, Taylor Binkley
{"title":"KC expert — a knowledge-based tool for chemists","authors":"G.Scott Owen ∗,&nbsp;Taylor Binkley","doi":"10.1016/0898-5529(89)90028-6","DOIUrl":"10.1016/0898-5529(89)90028-6","url":null,"abstract":"<div><p>KC Expert is a system, written in Prolog, which is an aid to solving chemical and physical problems related to the properties of the atomic elements. It consists of a limited domain natural language interface, based on a semantic grammar, to a knowledge base of the atomic elements. The knowledge base contains a data base of properties of the elements and several rules using these properties. The system can be used both in research and for instructional purposes. In this paper we discuss the development of the system, its capabilities, and planned enhancements. The executable program is included as is the Prolog source code.</p></div>","PeriodicalId":101214,"journal":{"name":"Tetrahedron Computer Methodology","volume":"2 1","pages":"Pages 47-54"},"PeriodicalIF":0.0,"publicationDate":"1989-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1016/0898-5529(89)90028-6","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"90832070","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Residual charges on atoms in organic structures: Molecules containing charged and backdonating atoms 有机结构中原子上的残余电荷:含有带电原子和回供原子的分子
Tetrahedron Computer Methodology Pub Date : 1989-01-01 DOI: 10.1016/0898-5529(89)90012-2
L. Baumer, G. Sala, G. Sello
{"title":"Residual charges on atoms in organic structures: Molecules containing charged and backdonating atoms","authors":"L. Baumer, G. Sala, G. Sello","doi":"10.1016/0898-5529(89)90012-2","DOIUrl":"https://doi.org/10.1016/0898-5529(89)90012-2","url":null,"abstract":"","PeriodicalId":101214,"journal":{"name":"Tetrahedron Computer Methodology","volume":"10 1","pages":"105-118"},"PeriodicalIF":0.0,"publicationDate":"1989-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"84215384","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 8
Computer aided organic synthesis: Development and implementation of a complete synthetic strategy 计算机辅助有机合成:完整合成策略的开发和实施
Tetrahedron Computer Methodology Pub Date : 1989-01-01 DOI: 10.1016/0898-5529(89)90016-X
Edward S. Blurock
{"title":"Computer aided organic synthesis: Development and implementation of a complete synthetic strategy","authors":"Edward S. Blurock","doi":"10.1016/0898-5529(89)90016-X","DOIUrl":"10.1016/0898-5529(89)90016-X","url":null,"abstract":"<div><p>The concept of Complete Synthetic Strategy (CSS) is defined. A CSS differs from most strategies found in the literature in that it provides synthesis guidelines for a complete synthesis from start to finish, that is from the target down to and including the starting materials. One CSS covers only a particular type of synthesis. In this paper the development and implementation of a CSS is outlined using the Building Block Strategy (BBS) as an example (BBS represents a convergent synthesis in which the target is made out of two structures, i.e., building blocks, coming from two starting materials). The strategy is developed under the philosophy that it is defined as generally as possible and all the intermediate chemical objects, concepts and data are derived from a minimal amount of information to be found in a chemical databank in a preprocessing stage. At RISC-Linz we have developed a chemical expert system (written in LISP) for chemical databank analysis and this was used to generate all data objects for a prototype synthetic planning system using BBS.</p></div>","PeriodicalId":101214,"journal":{"name":"Tetrahedron Computer Methodology","volume":"2 4","pages":"Pages 207-222"},"PeriodicalIF":0.0,"publicationDate":"1989-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1016/0898-5529(89)90016-X","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"80058034","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 4
M. O. calculations applicable to condensed phases: The combination of self-consistent reaction field theory with semi-empirical quantum-chemical methods 适用于凝聚相的M. O.计算:自洽反应场论与半经验量子化学方法的结合
Tetrahedron Computer Methodology Pub Date : 1989-01-01 DOI: 10.1016/0898-5529(89)90036-5
Mati M. Karelson ∗ , Thomas Tamm , Alan R. Katritzky ∗ , Stephen J. Cato , Michael C. Zerner ∗
{"title":"M. O. calculations applicable to condensed phases: The combination of self-consistent reaction field theory with semi-empirical quantum-chemical methods","authors":"Mati M. Karelson ∗ ,&nbsp;Thomas Tamm ,&nbsp;Alan R. Katritzky ∗ ,&nbsp;Stephen J. Cato ,&nbsp;Michael C. Zerner ∗","doi":"10.1016/0898-5529(89)90036-5","DOIUrl":"10.1016/0898-5529(89)90036-5","url":null,"abstract":"<div><p>A set of FORTRAN subroutines for the self-consistent reaction field solvation modelling in the framework of semiempirical quantum-chemical methods is described and included on disk. These subroutines can be added to the VMS or UNIX versions of the MOPAC and AMPAC program packages. Sample calculations for 4- and 5-nitroimidazole, and comparisons with experiment, illustrate the utility of the present approach for the rationalization of condensed media phenomena.</p></div>","PeriodicalId":101214,"journal":{"name":"Tetrahedron Computer Methodology","volume":"2 5","pages":"Pages 295-304"},"PeriodicalIF":0.0,"publicationDate":"1989-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1016/0898-5529(89)90036-5","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"80228475","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 40
MolDraw: Molecular graphics for the Macintosh MolDraw：Macintosh分子图形
Tetrahedron Computer Methodology Pub Date : 1989-01-01 DOI: 10.1016/0898-5529(89)90030-4
Jean-Michel Cense
{"title":"MolDraw: Molecular graphics for the Macintosh","authors":"Jean-Michel Cense","doi":"10.1016/0898-5529(89)90030-4","DOIUrl":"https://doi.org/10.1016/0898-5529(89)90030-4","url":null,"abstract":"","PeriodicalId":101214,"journal":{"name":"Tetrahedron Computer Methodology","volume":"2 1","pages":"65-71"},"PeriodicalIF":0.0,"publicationDate":"1989-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1016/0898-5529(89)90030-4","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"72288664","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 25
Appendix: IGOR2 manual 附录:IGOR2手册
Tetrahedron Computer Methodology Pub Date : 1989-01-01 DOI: 10.1016/0898-5529(89)90035-3
{"title":"Appendix: IGOR2 manual","authors":"","doi":"10.1016/0898-5529(89)90035-3","DOIUrl":"https://doi.org/10.1016/0898-5529(89)90035-3","url":null,"abstract":"","PeriodicalId":101214,"journal":{"name":"Tetrahedron Computer Methodology","volume":"2 5","pages":"Pages 281-293"},"PeriodicalIF":0.0,"publicationDate":"1989-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1016/0898-5529(89)90035-3","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"137164631","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
首页 上一页 下一页 尾页
0
×
引用
GB/T 7714-2015
复制
MLA
复制
APA
复制
导出至
BibTeX EndNote RefMan NoteFirst NoteExpress
×
提示
您的信息不完整，为了账户安全，请先补充。
现在去补充
×
提示
您因"违规操作"
具体请查看互助需知
我知道了
×
提示
现在去查看 取消
×
提示
确定
请完成安全验证×
相关产品
×
本文献相关产品
联系我们：info@booksci.cn Book学术提供免费学术资源搜索服务，方便国内外学者检索中英文文献。致力于提供最便捷和优质的服务体验。 Copyright © 2023 布克学术 All rights reserved.
京ICP备2023020795号-1
ghs 京公网安备 11010802042870号
Book学术文献互助
Book学术文献互助群
群 号：481959085
Book学术官方微信