Strategy for screening generic chemical structures based on GSCCT representation
Lei Chun · Jisuanji yu yingyong huaxue · 2004
Based on the representation of generic chemical structure called Generic Structure Compact Connection Table(GSCCT),astrategy is presented for screening generic chemical structure that is screening the stem ring node from GSCCT.The GSCCT is com-posed of a stem node table and a leaf node table.A stem node may be a ring node or a non-ring node.A leaf node sometime containsring nodes,we extract the ring nodes from the leaf node table to the stem node table.The screening approach is conducted on the com-pact node level,which is different from the traditional search method of atom-by-atom.In order to avoid enumeration of the com-pounds,the ring structure information or finger print information is used as screens.Non-ring and leaf nodes are not considered.Theprinciple of the screening process and its implementation are described in detail.