Japanese Journal of Environmental Toxicology
Online ISSN : 1882-5958
Print ISSN : 1344-0667
ISSN-L : 1344-0667
ARTICLES
Know-How in the Development of a Program for QSAR Platform; PAS —Part 2 Drawing method of chemical structure
Yoshitada YOSHIOKA
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2009 Volume 12 Issue 2 Pages 107-112

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Abstract
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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