SMILES .3. DEPICT - GRAPHICAL DEPICTION OF CHEMICAL STRUCTURES

被引:254
作者
WEININGER, D
机构
[1] Daylight Chemical Information Systems, New Orleans, Louisiana 70130, 111 Rue Iberville
来源
JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES | 1990年 / 30卷 / 03期
关键词
D O I
10.1021/ci00067a005
中图分类号
O6 [化学];
学科分类号
0703 ;
摘要
The DEPICT program converts SMILES, the linear notation of a chemical structure's molecular graph, into a depiction of molecular structure without user interaction. The resulting two-dimensional output display allows all aspects of SMILES representation of structure to be verified easily, including aromaticity, formal charge, bond order assignment, and hydrogen attachment. DEPICT is particularly well suited for computer-generated structures since it requires no manual or structural input. It is designed for use with SMILES notation, a lexical form of a connection table, and it follows that any other connection table can also be used with DEPICT provided only that its input is first converted to SMILES. © 1990, American Chemical Society. All rights reserved.
引用
收藏
页码:237 / 243
页数:7
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