Inorganic Compounds using Zero-Order Bonds

Most data structures used to represent molecular entities for cheminformatics are underspecified for purposes of representing nonorganic chemical species. Two extensions are proposed: allowing bond orders of 0 and adding an atom property to control the number of inferred attached hydrogen atoms. The case for these two extensions is made by demonstrating the effective representation of a number of unconventional bonding types that cannot be effectively represented by data structures currently in common use. A set of enhancements to the industry standard MDL CTfile format is proposed, which includes a backward compatibility mechanism to maximize interpretability by software that has not been updated to make use of the extensions.

当前用于化学信息学（cheminformatics）领域表征分子实体的绝大多数数据结构，在表征非有机化学物种时存在规格不足的问题。本文提出两项扩展方案：一是允许键级取值为0，二是新增原子属性以控制推断得到的连接氢原子数目。通过证明可有效表征多种当前通用数据结构无法妥善表示的非常规成键类型，本文阐明了这两项扩展的合理性与必要性。此外，本文还提出针对行业标准MDL CT文件格式（MDL CTfile format）的一系列增强方案，其中包含向后兼容机制，可最大化未适配该扩展的软件对其的可解释性。