yaInChI: Modified InChI string scheme for line notation of chemical structures
yaInChI: Modified InChI string scheme for line notation of chemical structures
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DOI：
10.1080/1062936x.2012.657677
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发表时间：
2012-01-01
影响因子：
3
通讯作者：
Cho, K. -H.
中科院分区：
文献类型：
--
作者：
Cho, Y. S.;No, K. T.;Cho, K. -H.
一个修改后的InChI（国际化学标识符）字符串方案，yaInChI（又一个InChI），建议作为一种方法，包括一个给定的分子的结构信息，使其简单，更容易阅读。yaInChI主题适用于以更高的灵敏度检查结构同一性，并从一维（1-D）字符串生成三维（3-D）结构，与一般InChI方法相比具有更少的歧义。对yaInChI的修饰提供了不可旋转的单键、有机金属化合物、丙二烯和累积多烯的立体化学以及原子与孤对电子的奇偶性。此外，yaInChI使用质子化信息、氢计数+1和原始键类型更好地保留了给定输入文件（SDF）的原始信息，这些信息在InChI和SMILES中没有考虑或限制性考虑。当yaInChI用于对3D化学结构数据库Ligand.Info进行重复检查时，它显示出比InChI更高的鉴别能力。yaInChI提供的结构信息格式紧凑，使其成为处理大型化学结构数据库的有前途的解决方案。
A modified InChI (International Chemical Identifier) string scheme, yaInChI (yet another InChI), is suggested as a method for including the structural information of a given molecule, making it straightforward and more easily readable. The yaInChI theme is applicable for checking the structural identity with higher sensitivity and generating three-dimensional (3-D) structures from the one-dimensional (1-D) string with less ambiguity than the general InChI method. The modifications to yaInChI provide non-rotatable single bonds, stereochemistry of organometallic compounds, allene and cumulene, and parity of atoms with a lone pair. Additionally, yaInChI better preserves the original information of the given input file (SDF) using the protonation information, hydrogen count +1, and original bond type, which are not considered or restrictively considered in InChI and SMILES. When yaInChI is used to perform a duplication check on a 3D chemical structure database, Ligand.Info, it shows more discriminating power than InChI. The structural information provided by yaInChI is in a compact format, making it a promising solution for handling large chemical structure databases.