CGRtools: Python Library for Molecule, Reaction, and Condensed Graph of Reaction Processing
CGRtools: Python Library for Molecule, Reaction, and Condensed Graph of Reaction Processing
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DOI：
10.1021/acs.jcim.9b00102
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发表时间：
2019-06-01
影响因子：
5.6
通讯作者：
Varnek, Alexandre
中科院分区：
文献类型：
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作者：
Nugmanov, Ramil I.;Mukhametgaleev, Ravil N.;Varnek, Alexandre
CGRtools是一个开源Python库，旨在处理分子和反应信息。它是迄今为止开发的唯一一个可以处理反应浓缩图（CGR）的库。CGR提供了利用反应信息进行高级操作的可能性，并且可以用于反应描述符计算、结构反应性建模、原子到原子映射的比较和校正、反应中心提取、反应平衡以及一些其他相关任务。与其他流行的库不同，CGRtools完全用Python编写，对其他库和跨平台有轻微的依赖。CGRtools中的Reaction、molecule和CGR对象支持原生Python方法，并可在"等于"、"小于"和"大于"操作的帮助下进行比较。CGRtools支持常见的结构格式。
CGRtools is an open-source Python library aimed to handle molecular and reaction information. It is the sole library developed so far which can process condensed graph of reaction (CGR) handling. CGR provides the possibility for advanced operations with reaction information and could be used for reaction descriptor calculation, structure reactivity modeling, atom-to-atom mapping comparison and correction, reaction center extraction, reaction balancing, and some other related tasks. Unlike other popular libraries, CGRtools is fully written in Python with minor dependencies on other libraries and cross-platform. Reaction, molecule, and CGR objects in CGRtools support native Python methods and are comparable with the help of operations "equal to", "less than", and "bigger than". CGRtools supports common structural formats.