ALTER: Eclectic management of molecular structure data

被引:6
作者
Flower, DR [1 ]
机构
[1] Dept Phys & Metab Sci, Loughborough LE11 5RH, Leics, England
关键词
molecular representation; file format; data conversion; topological indices; ray tracing;
D O I
10.1016/S1093-3263(97)00101-0
中图分类号
Q5 [生物化学];
学科分类号
071010 ; 081704 ;
摘要
ALTER is a computer program written to facilitate easy conversion between different representations of molecular structure data. The program functions as a file converter, data generation engine, and through the creation of control or input files, as an interface to other programs. The main aspects of program function-the reading and writing of files; coordinate transformation; data reorganization; structure building; data abstraction, including the generation of a wide variety of topological indices and constitutional descriptors; and display-are described in appropriate detail. (C) 1997 by Elsevier Science Inc.
引用
收藏
页码:161 / +
页数:13
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