简化分子线性输入规范

美國信息交換標準代碼线符號表示化學物種的結構 / 維基百科,自由的 百科全書

简化分子线性输入规范英語:,簡稱SMILES),是一种用ASCII字符串明确描述分子结构的规范。

𠯤"},{"l":"zh-hk","t":"吩嗪"}]}">𠯤"},{"l":"zh-hk","t":"吩噻嗪"}]}">𠯤"},{"l":"zh-hk","t":"酞嗪"}]}">𠯤"},{"l":"zh-hk","t":"哌嗪"}]}">𠯤"},{"l":"zh-hk","t":"吡嗪"}]}">𠯤"},{"l":"zh-hk","t":"噠嗪"}]}">𠯤"},{"l":"zh-hk","t":"噻嗪"}]}">𬭩内盐"},{"l":"zh-tw","t":"偶極體"}]}">𬭩内盐"},{"f":"偶极体","l":"zh-sg","t":"𬭩内盐"},{"f":"偶极体","l":"zh-my","t":"𬭩内盐"}]}">𬭩内盐"},{"f":"鎓内盐","l":"zh-sg","t":"𬭩内盐"},{"f":"鎓内盐","l":"zh-my","t":"𬭩内盐"},{"f":"鎓内盐","l":"zh-tw","t":"偶極體"},{"f":"鎓内盐","l":"zh-hk","t":"偶極體"},{"f":"鎓内盐","l":"zh-mo","t":"偶極體"}]}">𬭩内盐"},{"f":"鎓內鹽","l":"zh-sg","t":"𬭩内盐"},{"f":"鎓內鹽","l":"zh-my","t":"𬭩内盐"},{"f":"鎓內鹽","l":"zh-tw","t":"偶極體"},{"f":"鎓內鹽","l":"zh-hk","t":"偶極體"},{"f":"鎓內鹽","l":"zh-mo","t":"偶極體"}]}">鿔"},{"l":"zh-hant","t":"鎶"}]}">𫟼"},{"l":"zh-hant","t":"鐽"}]}">𫓧"},{"l":"zh-hant","t":"鈇"}]}">𫟷"},{"l":"zh-hant","t":"鉝"}]}">鿭"},{"l":"zh-hant","t":"鉨"}]}">𬬭"},{"l":"zh-hant","t":"錀"}]}">𬬻"},{"l":"zh-hant","t":"鑪"}]}">
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环丙沙星的 SMILES 生成算法:打开环,然后写成一条主链上的分支形式

SMILES字符串可以被大多数分子编辑软件导入并转换成二维图形或分子的三维模型。转换成二维图形可以使用Helson的“结构图生成算法”(Structure Diagram Generation algorithms)[1]

最初的 SMILES 规范始于 1980 年代,已经被多次修改和扩展。 2007 年,开源化学社区开发了一个名为 OpenSMILES 的开放标准