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在拓扑不变量的基础上直接将子图分类、计数、编码 ,提出了一种新分子拓扑子图指数 ,已数字化的子图编码部分保持具体分子结构的直观信息。
On the basis of topological invariants, the subgraphs are directly classified, counted and coded. A new molecular topological subgraph index is proposed. The digitized subgraph coding part maintains the visual information of the specific molecular structure.