化学搜索：具备结构感知浏览功能的协作式化合物库。
Chemsearch: collaborative compound libraries with structure-aware browsing.
作者信息
Gaffney Stephen G, Smaga Sarah, Schepartz Alanna, Townsend Jeffrey P
机构信息
Department of Biostatistics, Yale University School of Public Health, New Haven, CT 06510 USA.
Department of Chemistry, University of California Berkeley, Berkeley, CA 94705, USA.
出版信息
Bioinform Adv. 2021 Jul 16;1(1):vbab008. doi: 10.1093/bioadv/vbab008. eCollection 2021.
SUMMARY
Chemsearch is a cross-platform server application for developing and managing a chemical compound library and associated data files, with an interface for browsing and search that allows for easy navigation to a compound of interest, similar compounds or compounds that have desired structural properties. With provisions for access control and centralized document and data storage, Chemsearch supports collaboration by distributed teams.
AVAILABILITY AND IMPLEMENTATION
Chemsearch is a free and open-source Flask web application that can be linked to a Google Workspace account. Source code is available at https://github.com/gem-net/chemsearch (GPLv3 license). A Docker image allowing rapid deployment is available at https://hub.docker.com/r/cgemcci/chemsearch.
摘要
Chemsearch是一个跨平台服务器应用程序，用于开发和管理化合物库及相关数据文件，具有浏览和搜索界面，可轻松导航至感兴趣的化合物、相似化合物或具有所需结构特性的化合物。通过访问控制以及集中式文档和数据存储，Chemsearch支持分布式团队进行协作。
可用性与实现方式
Chemsearch是一个免费的开源Flask网络应用程序，可链接到Google Workspace账户。源代码可在https://github.com/gem-net/chemsearch获取（GPLv3许可）。一个允许快速部署的Docker镜像可在https://hub.docker.com/r/cgemcci/chemsearch获取。
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