PHYSICAL PROPERTIES PREDICTION METHOD
To provide a physical properties prediction method and a physical properties prediction system that allow anyone to simply and accurately predict physical properties of an organic compound.SOLUTION: A physical properties prediction method and physical properties prediction system for an organic comp...
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| Sprache: | eng ; jpn |
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| Zusammenfassung: | To provide a physical properties prediction method and a physical properties prediction system that allow anyone to simply and accurately predict physical properties of an organic compound.SOLUTION: A physical properties prediction method and physical properties prediction system for an organic compound comprise learning the correlation between a molecular structure and physical properties of an organic compound, and predicting a target physical property value from a molecular structure of a target substance based on the learning result; and simultaneously use a plurality of types of fingerprint methods as a method for describing the molecular structure of the organic compound.SELECTED DRAWING: Figure 1
【課題】有機化合物の有する物性を誰でも簡便に精度良く予測することが可能な物性予測方法を提供する。また、有機化合物の有する物性を誰でも簡便に精度良く予測することが可能な物性予測システムを提供する。【解決手段】有機化合物の分子構造と物性の相関を学習させる段階と、前記学習の結果をもとに対象物質の分子構造から目的とする物性値を予測する段階とを有し、前記有機化合物の分子構造の表記方法として、複数種類のフィンガープリント法を同時に用いる有機化合物の物性予測方法および物性予測システムを提供する。【選択図】図１ |
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