【摘要】 分子相似性是分子多样性、分子聚类分析的基础,在药物、材料设计等领域应用广泛。分子相似性有相似度和分子间距两种方式表示,它的计算以分子描述符的计算为前提,依据所采用的描述符是定量还是定性表示,其算法有所不同。本文首先简述了分子相似性的概念、计算方法及其分类,然后,将一款免费的分子相似性计算软件MOLPRINT 2D本地化。更多还原

【Abstract】 As the basic of molecular diversity and clustering analysis,molecular similarity is widely used in drug design,material de- sign and other fields.Molecular similarity can be denoted with similarity or distance.According to the descriptors used( other qualita- tive or quantitative),the arithmetic is different.In this paper,the definition and computational method of molecular similarity was firstly introduced.Then,a freeware for similarity calculation,namely MOLPRINT 2D,was localized for in house using.更多还原