ChemPrice,一个用于自动化工价格搜索的Python包

IF 6.1 Q1 CHEMISTRY, MULTIDISCIPLINARY
Dr. Murat Cihan Sorkun, Baptiste Saliou, Dr. Süleyman Er
{"title":"ChemPrice,一个用于自动化工价格搜索的Python包","authors":"Dr. Murat Cihan Sorkun,&nbsp;Baptiste Saliou,&nbsp;Dr. Süleyman Er","doi":"10.1002/cmtd.202400005","DOIUrl":null,"url":null,"abstract":"<p>The open-access movement in chemistry has led to a surge in publicly accessible data repositories such as PubChem and ChemSpider, housing more than 100 million chemical compounds. These repositories are invaluable for large-scale virtual screening but lack crucial pricing information, a vital economic aspect influencing commercial decisions. Currently, these databases merely provide hyperlinks to vendor websites for pricing details, necessitating manual exploration due to the diverse structures of vendor websites, making automated data extraction impractical. To tackle this challenge, we introduce ChemPrice, a Python package that streamlines the collection of pricing data through the integration of ChemSpace, Mcule, and Molport platforms that provide up-to-date price information from over 100 suppliers. ChemPrice standardizes pricing units, offering consolidated and best-pricing information for specified compounds. Its modular design facilitates integration into automated virtual screening workflows, and a user-friendly web interface caters to those with limited coding skills, enabling easy compound list uploading and pricing data retrieval. This innovation addresses the complexity of collecting compound prices and enables integration into the virtual screening code workflows, providing a valuable resource for a wide community of users seeking comprehensive and up-to-date pricing information to enhance their decision-making processes.</p>","PeriodicalId":72562,"journal":{"name":"Chemistry methods : new approaches to solving problems in chemistry","volume":"5 2","pages":""},"PeriodicalIF":6.1000,"publicationDate":"2024-11-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://onlinelibrary.wiley.com/doi/epdf/10.1002/cmtd.202400005","citationCount":"0","resultStr":"{\"title\":\"ChemPrice, a Python Package for Automated Chemical Price Search\",\"authors\":\"Dr. Murat Cihan Sorkun,&nbsp;Baptiste Saliou,&nbsp;Dr. Süleyman Er\",\"doi\":\"10.1002/cmtd.202400005\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<p>The open-access movement in chemistry has led to a surge in publicly accessible data repositories such as PubChem and ChemSpider, housing more than 100 million chemical compounds. These repositories are invaluable for large-scale virtual screening but lack crucial pricing information, a vital economic aspect influencing commercial decisions. Currently, these databases merely provide hyperlinks to vendor websites for pricing details, necessitating manual exploration due to the diverse structures of vendor websites, making automated data extraction impractical. To tackle this challenge, we introduce ChemPrice, a Python package that streamlines the collection of pricing data through the integration of ChemSpace, Mcule, and Molport platforms that provide up-to-date price information from over 100 suppliers. ChemPrice standardizes pricing units, offering consolidated and best-pricing information for specified compounds. Its modular design facilitates integration into automated virtual screening workflows, and a user-friendly web interface caters to those with limited coding skills, enabling easy compound list uploading and pricing data retrieval. This innovation addresses the complexity of collecting compound prices and enables integration into the virtual screening code workflows, providing a valuable resource for a wide community of users seeking comprehensive and up-to-date pricing information to enhance their decision-making processes.</p>\",\"PeriodicalId\":72562,\"journal\":{\"name\":\"Chemistry methods : new approaches to solving problems in chemistry\",\"volume\":\"5 2\",\"pages\":\"\"},\"PeriodicalIF\":6.1000,\"publicationDate\":\"2024-11-19\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"https://onlinelibrary.wiley.com/doi/epdf/10.1002/cmtd.202400005\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Chemistry methods : new approaches to solving problems in chemistry\",\"FirstCategoryId\":\"1085\",\"ListUrlMain\":\"https://onlinelibrary.wiley.com/doi/10.1002/cmtd.202400005\",\"RegionNum\":0,\"RegionCategory\":null,\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q1\",\"JCRName\":\"CHEMISTRY, MULTIDISCIPLINARY\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Chemistry methods : new approaches to solving problems in chemistry","FirstCategoryId":"1085","ListUrlMain":"https://onlinelibrary.wiley.com/doi/10.1002/cmtd.202400005","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q1","JCRName":"CHEMISTRY, MULTIDISCIPLINARY","Score":null,"Total":0}
引用次数: 0

摘要

化学领域的开放获取运动导致了PubChem和ChemSpider等公共数据存储库的激增,其中包含超过1亿种化合物。这些存储库对于大规模虚拟放映来说是无价的,但缺乏关键的定价信息,这是影响商业决策的一个重要经济方面。目前,这些数据库仅提供到供应商网站的超链接以获取定价细节,由于供应商网站的结构多种多样,需要手工探索,使得自动数据提取不切实际。为了应对这一挑战,我们推出了ChemPrice,这是一个Python包,通过集成ChemSpace、Mcule和Molport平台来简化定价数据的收集,这些平台可以提供来自100多家供应商的最新价格信息。ChemPrice标准化定价单位,提供特定化合物的统一和最佳定价信息。它的模块化设计便于集成到自动化虚拟筛选工作流程中,用户友好的网络界面迎合了那些编码技能有限的人,使复合列表上传和价格数据检索变得容易。这一创新解决了收集复合价格的复杂性,并使其能够集成到虚拟筛选代码工作流程中,为寻求全面和最新价格信息的广大用户提供了宝贵的资源,以提高他们的决策过程。
本文章由计算机程序翻译,如有差异,请以英文原文为准。

ChemPrice, a Python Package for Automated Chemical Price Search

ChemPrice, a Python Package for Automated Chemical Price Search

The open-access movement in chemistry has led to a surge in publicly accessible data repositories such as PubChem and ChemSpider, housing more than 100 million chemical compounds. These repositories are invaluable for large-scale virtual screening but lack crucial pricing information, a vital economic aspect influencing commercial decisions. Currently, these databases merely provide hyperlinks to vendor websites for pricing details, necessitating manual exploration due to the diverse structures of vendor websites, making automated data extraction impractical. To tackle this challenge, we introduce ChemPrice, a Python package that streamlines the collection of pricing data through the integration of ChemSpace, Mcule, and Molport platforms that provide up-to-date price information from over 100 suppliers. ChemPrice standardizes pricing units, offering consolidated and best-pricing information for specified compounds. Its modular design facilitates integration into automated virtual screening workflows, and a user-friendly web interface caters to those with limited coding skills, enabling easy compound list uploading and pricing data retrieval. This innovation addresses the complexity of collecting compound prices and enables integration into the virtual screening code workflows, providing a valuable resource for a wide community of users seeking comprehensive and up-to-date pricing information to enhance their decision-making processes.

求助全文
通过发布文献求助,成功后即可免费获取论文全文。 去求助
来源期刊
CiteScore
7.30
自引率
0.00%
发文量
0
×
引用
GB/T 7714-2015
复制
MLA
复制
APA
复制
导出至
BibTeX EndNote RefMan NoteFirst NoteExpress
×
提示
您的信息不完整,为了账户安全,请先补充。
现在去补充
×
提示
您因"违规操作"
具体请查看互助需知
我知道了
×
提示
确定
请完成安全验证×
copy
已复制链接
快去分享给好友吧!
我知道了
右上角分享
点击右上角分享
0
联系我们:info@booksci.cn Book学术提供免费学术资源搜索服务,方便国内外学者检索中英文文献。致力于提供最便捷和优质的服务体验。 Copyright © 2023 布克学术 All rights reserved.
京ICP备2023020795号-1
ghs 京公网安备 11010802042870号
Book学术文献互助
Book学术文献互助群
群 号:481959085
Book学术官方微信