Molecule mining
http://dbpedia.org/resource/Molecule_mining
分子探勘（Molecule mining）為使用分子的数据挖掘。由於分子可由表示，這與和密切相關。主要問題是如何在區分數據實例時表示分子。其中一種方法是化學相似性度量，这在化學信息學領域具有悠久的傳統。 計算化學相似性的典型方法是使用化學指紋，但這会导致丟失有關分子拓撲的基礎信息。挖掘分子圖直接避免了這個問題。也適用於矢量映射問題。
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This page describes mining for molecules. Since molecules may be represented by molecular graphs this is strongly related to graph mining and structured data mining. The main problem is how to represent molecules while discriminating the data instances. One way to do this is chemical similarity metrics, which has a long tradition in the field of cheminformatics.
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Molecule mining
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分子挖掘
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4851611
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1123037245
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This page describes mining for molecules. Since molecules may be represented by molecular graphs this is strongly related to graph mining and structured data mining. The main problem is how to represent molecules while discriminating the data instances. One way to do this is chemical similarity metrics, which has a long tradition in the field of cheminformatics. Typical approaches to calculate chemical similarities use chemical fingerprints, but this loses the underlying information about the molecule topology. Mining the molecular graphs directlyavoids this problem. So does the which is preferable for vectorial mappings.
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分子探勘（Molecule mining）為使用分子的数据挖掘。由於分子可由表示，這與和密切相關。主要問題是如何在區分數據實例時表示分子。其中一種方法是化學相似性度量，这在化學信息學領域具有悠久的傳統。 計算化學相似性的典型方法是使用化學指紋，但這会导致丟失有關分子拓撲的基礎信息。挖掘分子圖直接避免了這個問題。也適用於矢量映射問題。
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15591