環境毒性学会誌
Online ISSN : 1882-5958
Print ISSN : 1344-0667
ISSN-L : 1344-0667
論文
QSAR用プラットフォーム(PAS)作成のノウハウ-2 構造図の描画
吉岡 義正
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ジャーナル フリー

2009 年 12 巻 2 号 p. 107-112

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The program for presenting quantitative structure-activity relationship(QSAR)was developed and named PAS(Platform for Assessment from Structure).The display process of a chemical structure and input system of SMILES notation through the chemical structure are essential in QSAR presentation. In Part 2, the programming art for presentation of a chemical structure employed in PAS is discussed. In PAS, fused rings are collocated by simple ring crossing method and the groups of the rings are connected by adjusting the angle and position of the binding bond. The non-cyclic part is drawn just as a branch grows up from a trunk.
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