Chemical markup, XML, and the world wide web. 6. CMLReact, an XML vocabulary for chemical reactions

被引：38

作者：

Holliday, GL

Murray-Rust, P

Rzepa, HS

机构：

[1] Univ London Imperial Coll Sci Technol & Med, Dept Chem, London SW7 2AZ, England

[2] Unilever Ctr Mol Informat, Dept Chem, Cambridge CB2 1EW, England

来源：

JOURNAL OF CHEMICAL INFORMATION AND MODELING | 2006年 / 46卷 / 01期

关键词：

D O I：

10.1021/ci0502698

中图分类号：

R914 [药物化学];

学科分类号：

100701 ;

摘要：

A set of components (CMLReact) for managing chemical and biochemical reactions has been added to CML. These can be combined to support most of the strategies for the formal representation of reactions. The elements, attributes, and types are formally defined as XMLSchema components, and their semantics are developed. New syntax and semantics in CML are reported and illustrated with 10 examples.

引用

页码：145 / 157

页数：13

共 23 条

[1]

ARENS JF, 1979, RECL TRAV CHIM PAY B, V98, P471

[2]

ARENS JF, 1979, RECL TRAV CHIM PAY B, V98, P395

[3]

ARENS JF, 1979, RECL TRAV CHIM PAY B, V98, P155

[4]

CHEN L, 2003, HDB APPROACHES CHEM, P347