HASH CODES FOR THE IDENTIFICATION AND CLASSIFICATION OF MOLECULAR-STRUCTURE ELEMENTS
HASH CODES FOR THE IDENTIFICATION AND CLASSIFICATION OF MOLECULAR-STRUCTURE ELEMENTS
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DOI：
10.1002/jcc.540150802
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发表时间：
1994-08-01
影响因子：
3
通讯作者：
GASTEIGER, J
中科院分区：
文献类型：
--
作者：
IHLENFELDT, WD;GASTEIGER, J
提出了一组算法，它们根据基本连接表建立原子、键、分子和分子系综的拓扑特性。计算成本低廉的结果是固定长度的哈希码，适用于数据库应用程序和结构操作程序。结构实体之间的差异程度可以根据立体中心、同位素标记、原子电荷和电离位置或其他属性轻松调整。提出了处理统一原子环境的问题情况的特殊算法。许多实际应用证明了这些哈希码的有用性。 (C) 1994 年，约翰·威利父子公司 (John Wiley and Sons, Inc.)
A set of algorithms is presented which establish the topological identity of atoms, bonds, molecules, and ensembles of molecules from a basic connection table. The computationally inexpensive result is a fixed-length hash code which is suited for database applications and structure manipulation programs. The degree of differentiation between structural entities is adjusted easily for stereocenters, isotope labeling, atomic charges, and ionization locations or other properties. Special algorithms are presented which deal with problematic cases of uniform atomic environments. A number of practical applications demonstrate the usefulness of these hash codes. (C) 1994 by John Wiley and Sons, Inc.