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自动化BigSMILES转换工作流程和同聚合物宏分子的数据集

Sunho Choi¹, Joonbum Lee², Jangwon Seo¹

¹School of Electrical Engineering, Korea University, Seoul, South Korea.

Scientific data

|April 11, 2024

概括

本研究引入了一种自动化工作流程,将简化分子输入线输入系统 (SMILES) 转换为BigSMILES,使宏分子更容易表示. 这有助于在化学信息学和人工智能领域更广泛的研发应用.

科学领域:

化学信息学化学信息学
计算化学计算化学
人工智能的人工智能

背景情况:

简化分子输入线输入系统 (SMILES) 广泛用于AI中的化学结构表示.
在表示复杂的宏分子方面,SMILES存在局限性.
BigSMILES被提出作为宏分子的替代品,但需要大量的预处理.

研究的目的:

为同聚合物开发自动化转换工作流从SMILES到BigSMILES.
为立即研究使用提供大SMILES表示的大数据集.
为了验证生成的BigSMILES的准确性,可互换性和稳定性.

主要方法:

开发了一个自动化转换工作流程.
生成了超过490万个同聚合物记录的BigSMILES表示.
对生成的数据实施了严格的验证过程.
记录了用于BigSMILES生成的代码和功能.

主要成果:

成功生成了4,927,181个来自SMILES的BigSMILES表示.
验证了BigSMILES转换的准确性,可互换性和稳定性.
提供了对发电方法的全面概述.

结论:

自动化BigSMILES转换工作流显著帮助研究人员.
这一进步促进了进一步的BigSMILES研究,包括深度学习应用.
生成的数据集可以立即用于宏分子表示的研究和开发.

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