第四讲 化学结构信息的计算机表述方法
摘要
<正>据文献记载,自公元330年起,人们就开始研究物质的组成、运动、生长或脱去。美国化学文摘社(CAS, Chemical Abstracts Service)统计的数据显示,截至目前,己知的化合物近1.5亿,已报道的化学反应已超过9 000万条[1]。为了记录和交流化学知识,必须用一种语言(术语)来描述这些化合物,即所谓的化合物命名。早在十八世纪末,瑞典化学家Bergman和法国化学家Laviosier首先建议将当时杂乱的术语统一起来。虽然他们的体系没能得到普及,但是这一思想却孕育了现代化学广泛使用着的系统命名法。
引文
[1]http://www.cas.org.
[2]RAY L C,KIRSCH R A.Finding chemical records by digital computers[J].Science,1957,126:814-819.
[3]IUPAC命名法[EB/OL].[2019-06-10].https://baike.baidu.com/item/IUPAC%E5%91%BD%E5%90%8D%E6%B3%95/1548739?fr=aladdin.
[4]DONALDSON N,POWELL W H,ROWLETT Jr J,et al.Chemical abstracts index names for chemical substances in the ninth collective period(1972-1976)[J].Journal of Chemical Documentation,1974,14(1):3-15.
[5]MOCKUS J,ISENBERG A C,Vander STOUW G G.Algorithmic generation of chemical abstracts index names.1.General design[J].Journal of Chemical Information and Modeling,1981,21(4):183-195.
[6]RICHARDS A R.A system of notation for petroleum hydrocarbons[J].Nature,1944(153):715.
[7]DYSON G M.A notation for organic compounds[J].Nature,1944(154):114.
[8]FREAR D E H.Punch cards in correlation studies[J].Chemical&Engineering News,1945,23:2077.
[9]ASH S,CLINE M A,HOMER R W.SYBYL Line Notation(SLN):A versatile language for chemical structure representation[J].Journal of Chemical Information and Computer Sciences,1997,37(1):71-79.
[10]The IUPAC International Chemical Identifier(INCHI)[EB/OL].[2019-06-10].http://www.iupac.org/inchi/.
[11]Dubois J E.Chemical applications of graph theory[M].London:Academic Press,1976:333.
[12]Regisry III:CAS Registry III System Deseription[J].1972,I;1973,II-III.
[13]MORGAN H L.The generation of a unique machine description for chemical structures-a technique developed at chemical abstracts service[J].Journal of Chemical Documentation,1965,5:107-113.
[2]RAY L C,KIRSCH R A.Finding chemical records by digital computers[J].Science,1957,126:814-819.
[3]IUPAC命名法[EB/OL].[2019-06-10].https://baike.baidu.com/item/IUPAC%E5%91%BD%E5%90%8D%E6%B3%95/1548739?fr=aladdin.
[4]DONALDSON N,POWELL W H,ROWLETT Jr J,et al.Chemical abstracts index names for chemical substances in the ninth collective period(1972-1976)[J].Journal of Chemical Documentation,1974,14(1):3-15.
[5]MOCKUS J,ISENBERG A C,Vander STOUW G G.Algorithmic generation of chemical abstracts index names.1.General design[J].Journal of Chemical Information and Modeling,1981,21(4):183-195.
[6]RICHARDS A R.A system of notation for petroleum hydrocarbons[J].Nature,1944(153):715.
[7]DYSON G M.A notation for organic compounds[J].Nature,1944(154):114.
[8]FREAR D E H.Punch cards in correlation studies[J].Chemical&Engineering News,1945,23:2077.
[9]ASH S,CLINE M A,HOMER R W.SYBYL Line Notation(SLN):A versatile language for chemical structure representation[J].Journal of Chemical Information and Computer Sciences,1997,37(1):71-79.
[10]The IUPAC International Chemical Identifier(INCHI)[EB/OL].[2019-06-10].http://www.iupac.org/inchi/.
[11]Dubois J E.Chemical applications of graph theory[M].London:Academic Press,1976:333.
[12]Regisry III:CAS Registry III System Deseription[J].1972,I;1973,II-III.
[13]MORGAN H L.The generation of a unique machine description for chemical structures-a technique developed at chemical abstracts service[J].Journal of Chemical Documentation,1965,5:107-113.