發展一個演算法來自動產生丁烷(butane)至癸烷(decane)的烷類同分異構物之立體結構，本演算法是先建立所有支鏈的碳可以擺放位置的取樣空間，然後利用“排列演算法”求出所有的組合，再做對稱性與重複性的消除。而其立體結構的顯示則是利用Java 3D API來實做。在做立體結構顯示時，本研究將設計一個資料庫對應的方式來簡化類似結構重複顯示的複雜度，此作法將可應用於其他更複雜的有機化合物的顯示，並方便後續對分子作能量最小化的處理與顯示。本研究暫時不考慮支鏈碳數為3的情況，在癸烷（總碳數為10）的烷類同分異構物才出現3種組合，本研究中以特例來處理。 An algorithm is developed for automatically produce the structural isomers of Alkane,whose carbon number are lower than 10. This algorithm is performed by the combination ofthe sampling space and the exclusion of the repeat and symmetry. The 3D structures of theseisomers are displayed by means of Java 3D API. A database is used to simplify theprocedure of 3D rendering, especially when the 3D structures are highly repetitious. Such adatabase is convenient to use for displaying more complex organic compounds and forminimizing the molecular energy. The case, which the carbon number of sub-chain is morethan three, is not dealt with in our study, since it is more complex. Fortunately, only threecases are occurred in the isomers of decane and they are processed manually.
