期刊
JOURNAL OF CHEMICAL INFORMATION AND MODELING
卷 46, 期 3, 页码 1107-1123出版社
AMER CHEMICAL SOC
DOI: 10.1021/ci050550m
关键词
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A comprehensive algorithm for the depiction of 2D coordinates of chemical structures is described. The methods used represent a significant improvement to the state of the art with regard to molecular connection graphs which pose particular difficulty to most layout efforts. Resulting coordinates are consistently of publication quality for a large subset of chemistry. The algorithm is discussed in detail, and measurements of its overall success are presented.
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