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題 名 | A Procedure for Matching Chemical Structures=一個比對化學結構的程序 |
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作 者 | 繆紹綱; | 書刊名 | 中原學報 |
卷 期 | 23:1 1995.01[民84.01] |
頁 次 | 頁123-132 |
分類號 | 448.5 |
關鍵詞 | 圖形同形化; 遞廻頂點分割法; 張弛辨識; Graph isomorphism; Iterative vertex partitioning; Relaxation recognition; |
語 文 | 英文(English) |
中文摘要 | 本文所提程序包括三個主要階段。首先,將一圓形模型運用在每一個化學結構上,以抽取所需之拓樸學上的訊息,說訊息則轉以矩陣的形式表示。接著,透過一個利用數個圖形不變量的篩選過程,很快找出非同形(Non-isomorphic)的圓形並捨棄之。若圖形通過該篩選過程,則用一個頗耗峙的張弛辨識(Relaxation recognition)遞迴頂點分割法,以找出圖形間頂點一一對應的關系。本文提出的新頂點分割策略,在解決頂點分組的混淆上,較前人之方法果有效。 |
英文摘要 | The proposed procedure consists of three major stages. First, a devised graph model is applied to each chemical structure to exract the necessary topology information, which is then translated into a matrix representation. Second, a screening process, which makes use of several graph invariants, is performed to provide quick detection and ear1y rejection of non-isomorphic graphs. Lastly, if they pass the screening process, a relatively time intensive iterative vertex partitioning scheme called relaxation recognition is uti1ized to identify their one-to-one vertex mapping. A new vertex partitioning strategy is shown more powerful than an ear1y approach in resolving the ambiguity of vertex grouping. |
本系統中英文摘要資訊取自各篇刊載內容。