Grossman Robert, Kasturi Pavan, Hamelberg Donald, Liu Bing
Laboratory for Advanced Computing, University of Illinois at Chicago, 60607, USA.
Proc IEEE Comput Soc Bioinform Conf. 2003;2:244-50.
We have developed an algorithm called the Universal Chemical Key (UCK) algorithm that constructs a unique key for a molecular structure. The molecular structures are represented as undirected labeled graphs with the atoms representing the vertices of the graph and the bonds representing the edges. The algorithm was tested on 236,917 compounds obtained from the National Cancer Institute (NCI) database of chemical compounds. In this paper we present the algorithm,some examples and the experimental results on the NCI database. On the NCI database, the UCK algorithm provided distinct unique keys for chemicals with different molecular structures.
我们开发了一种名为通用化学键（UCK）算法的算法，该算法可为分子结构构建唯一的键。分子结构表示为无向标记图，其中原子代表图的顶点，键代表边。该算法在从美国国立癌症研究所（NCI）化合物数据库获得的236,917种化合物上进行了测试。在本文中，我们展示了该算法、一些示例以及在NCI数据库上的实验结果。在NCI数据库上，UCK算法为具有不同分子结构的化学物质提供了不同的唯一键。
