溶剂卡片:可持续化学的可视化工具。

IF 7.1 2区 化学 Q1 CHEMISTRY, MULTIDISCIPLINARY Journal of Cheminformatics Pub Date : 2024-05-28 DOI:10.1186/s13321-024-00854-9
Joseph Heeley, Samuel Boobier, Jonathan D. Hirst
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引用次数: 0

摘要

在实验设计过程中选择更环保的溶剂是绿色化学的当务之急。虽然制药行业目前使用许多溶剂选择指南,但这些指南通常都是纸质的,很难识别和比较特定的溶剂。这项工作展示了作为 AI4Green 电子实验笔记本一部分而开发的溶剂卡片的独立版本。该功能是一个直观的交互式界面,用于将来自 CHEM21 的数据可视化,CHEM21 是一份制药溶剂选择指南,根据 "绿色程度 "对溶剂进行分类。该开源软件由 Python、JavaScript、HTML 和 CSS 编写,允许用户通过生成彩色编码卡片直接对比和比较特定溶剂。该软件可以使用 pip 安装到本地,也可以在 GitHub 上获取源代码:https://github.com/AI4Green/solvent_flashcards 。文档也可以在 GitHub 或相应的 Python 软件包索引网页上找到:https://pypi.org/project/solvent-guide/ 。科学贡献:这款简单易用的数字工具通过新颖直观的界面提供溶剂绿色性数据的可视化,鼓励绿色化学。与传统的溶剂选择指南相比,它具有众多优势,允许用户直接定制溶剂列表,并只对最重要的溶剂进行并排比较。作为独立软件包发布将最大限度地发挥该软件的优势。
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Solvent flashcards: a visualisation tool for sustainable chemistry

Selecting greener solvents during experiment design is imperative for greener chemistry. While many solvent selection guides are currently used in the pharmaceutical industry, these are often paper-based guides which can make it difficult to identify and compare specific solvents. This work presents a stand-alone version of the solvent flashcards that were developed as part of the AI4Green electronic laboratory notebook. The functionality is an intuitive and interactive interface for the visualisation of data from CHEM21, a pharmaceutical solvent selection guide that categorises solvents according to “greenness”. This open-source software is written in Python, JavaScript, HTML and CSS and allows users to directly contrast and compare specific solvents by generating colour-coded flashcards. It can be installed locally using pip, or alternatively the source code is available on GitHub: https://github.com/AI4Green/solvent_flashcards. The documentation can also be found on GitHub or on the corresponding Python Package Index webpage: https://pypi.org/project/solvent-guide/.

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来源期刊
Journal of Cheminformatics
Journal of Cheminformatics CHEMISTRY, MULTIDISCIPLINARY-COMPUTER SCIENCE, INFORMATION SYSTEMS
CiteScore
14.10
自引率
7.00%
发文量
82
审稿时长
3 months
期刊介绍: Journal of Cheminformatics is an open access journal publishing original peer-reviewed research in all aspects of cheminformatics and molecular modelling. Coverage includes, but is not limited to: chemical information systems, software and databases, and molecular modelling, chemical structure representations and their use in structure, substructure, and similarity searching of chemical substance and chemical reaction databases, computer and molecular graphics, computer-aided molecular design, expert systems, QSAR, and data mining techniques.
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