The software for the IUPAC Chemical Identifier, InChI, is extraordinarily reliable. It has been tested on large databases around the world, and has proved itself to be an essential tool in the handling and integration of large chemical databases. InChI version 1.05 was released in January 2017 and version 1.06 in December 2020. In this paper, we report on the current state of the InChI Software, the details of the improvements in the v1.06 release, and the results of a test of the InChI run on PubChem, a database of more than a hundred million molecules. The upgrade introduces significant new features, including support for pseudo-element atoms and an improved description of polymers. We expect that few, if any, applications using the standard InChI will need to change as a result of the changes in version 1.06. Numerical instability was discovered for 0.002% of this database, and a small number of other molecules were discovered for which the algorithm did not run smoothly. On the basis of PubChem data, we can demonstrate that InChI version 1.05 was 99.996% accurate, and InChI version 1.06 represents a step closer to perfection. Finally, we look forward to future releases and extensions for the InChI Chemical identifier.

中文翻译：

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InChI版本1.06：现在的可靠性超过99.99％

IUPAC化学标识符InChI的软件非常可靠。它已经在世界各地的大型数据库上进行了测试，并且证明自己是处理和集成大型化学数据库的重要工具。InChI版本1.05于2017年1月发布，而版本1.06于2020年12月发布。在本文中，我们报告了InChI软件的当前状态，v1.06版本中改进的详细信息以及测试的结果。 InChI在PubChem（一个拥有1亿多个分子的数据库）上运行。升级引入了重要的新功能，包括对伪元素原子的支持和对聚合物的改进描述。我们预计，由于版本1.06的更改，使用标准InChI的应用程序几乎不需要更改。对于该数据库的0.002％，发现了数值不稳定性，并且发现了其他一些分子，这些分子对该算法运行不平稳。根据PubChem数据，我们可以证明InChI版本1.05的准确度为99.996％，而InChI版本1.06则代表了更接近完美的一步。最后，我们期待InChI Chemical标识符的未来版本和扩展。