{"title":"溶剂卡片:可持续化学的可视化工具。","authors":"Joseph Heeley, Samuel Boobier, Jonathan D. Hirst","doi":"10.1186/s13321-024-00854-9","DOIUrl":null,"url":null,"abstract":"<p>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/.</p>","PeriodicalId":617,"journal":{"name":"Journal of Cheminformatics","volume":"16 1","pages":""},"PeriodicalIF":7.1000,"publicationDate":"2024-05-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://jcheminf.biomedcentral.com/counter/pdf/10.1186/s13321-024-00854-9","citationCount":"0","resultStr":"{\"title\":\"Solvent flashcards: a visualisation tool for sustainable chemistry\",\"authors\":\"Joseph Heeley, Samuel Boobier, Jonathan D. Hirst\",\"doi\":\"10.1186/s13321-024-00854-9\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<p>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/.</p>\",\"PeriodicalId\":617,\"journal\":{\"name\":\"Journal of Cheminformatics\",\"volume\":\"16 1\",\"pages\":\"\"},\"PeriodicalIF\":7.1000,\"publicationDate\":\"2024-05-28\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"https://jcheminf.biomedcentral.com/counter/pdf/10.1186/s13321-024-00854-9\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Journal of Cheminformatics\",\"FirstCategoryId\":\"92\",\"ListUrlMain\":\"https://link.springer.com/article/10.1186/s13321-024-00854-9\",\"RegionNum\":2,\"RegionCategory\":\"化学\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q1\",\"JCRName\":\"CHEMISTRY, MULTIDISCIPLINARY\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Journal of Cheminformatics","FirstCategoryId":"92","ListUrlMain":"https://link.springer.com/article/10.1186/s13321-024-00854-9","RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q1","JCRName":"CHEMISTRY, MULTIDISCIPLINARY","Score":null,"Total":0}
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/.
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.