以圖形推導類同分異構物的立體結構

CNU IR > College of Smart Living > Dept. of Information Management > CNU Project > Item 310902800/1055

Please use this identifier to cite or link to this item: https://ir.cnu.edu.tw/handle/310902800/1055

Title:	以圖形推導類同分異構物的立體結構
Authors:	劉育寰
Contributors:	資訊管理系
Keywords:	同分異構物烷類分子模型 Java 3D Isomers Alkane Molecular Modeling
Date:	2004
Issue Date:	2008-06-24 11:52:33 (UTC+8)
Publisher:	台南縣：嘉南藥理科技大學資訊管理系
Abstract:	在先前研究中已發展出一個新的演算法可以自動求出10 個碳數以下的烷類同分異構物，而此演算法是先建立所有支鏈的碳可以擺放位置的取樣空間(Sampling Space)，求出所有組合，然後再做對稱性與重複性的消除。但該計畫並無法處理支鏈碳數為3 以上的狀況，例如在碳數為10 取出3 個碳及取出5 個碳的情況下會有支鏈碳數為3 的狀況發生。本計畫則擬以圖形理論(Graph Theory)來解決這個問題。在先前研究中，計算取樣空間的組合時所採用的是“排列的演算法”，故需要多花費比較多的時間。尤其是取樣空間比較多的時候，有時需要14!次的計算。以Pentium 4 2.4 GHz 的個人電腦計算總碳數10 的同分異構物所發的時間約為10 分鐘。在本研究中擬將“排列”的演算法改成“組合”的演算法。 In our previous study, a new algorithm has been developed for automatically finding the isomers of decane. Our previous algorithm is based on the sampling space where the branching carbon can be placed on. Find out all the combination of the sampling space except the symmetry and redundancy. However, our previous algorithm can not handle the case which have more than three branching carbons, e.g., decane has such situation when main chain contains 3 or 5 carbons. In this study, the graph theory will be included to overcome this problem. In previous study, it is very time consuming to calculate the combination of the sampling space by means of “permutation algorithm”. Sometimes, it needs 14! times calculation, it almost spends more than 10 minutes by Pentium 4 2.4GHz PC. In this study, the “combination algorithm”is used instead of “permutation algorithm”
Relation:	計畫編號：CNMI9303
Appears in Collections:	[Dept. of Information Management] CNU Project

Files in This Item:

File	Description	Size	Format
93CNMI9303.pdf		402Kb	Adobe PDF	969	View/Open

Loading...