文章基本信息

标题：Basic primitives for molecular diagram sketching
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作者：Alex M Clark
期刊名称：Journal of Cheminformatics
印刷版ISSN：1758-2946
电子版ISSN：1758-2946
出版年度：2010
卷号：2
期号：1
页码：8
DOI：10.1186/1758-2946-2-8
语种：English
出版社：BioMed Central
摘要：A collection of primitive operations for molecular diagram sketching has been developed. These primitives compose a concise set of operations which can be used to construct publication-quality 2 D coordinates for molecular structures using a bare minimum of input bandwidth. The input requirements for each primitive consist of a small number of discrete choices, which means that these primitives can be used to form the basis of a user interface which does not require an accurate pointing device. This is particularly relevant to software designed for contemporary mobile platforms. The reduction of input bandwidth is accomplished by using algorithmic methods for anticipating probable geometries during the sketching process, and by intelligent use of template grafting. The algorithms and their uses are described in detail.
关键词：Bond Order ; Ingenol ; Bond Geometry ; Default Bond ; Current Atom