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Published on: April 13, 2022
Chemsearch: collaborative compound libraries with structure-aware browsing
Stephen G Gaffney1, Sarah Smaga2, Alanna Schepartz2,3
1Department of Biostatistics, Yale University School of Public Health, New Haven, CT 06510 USA.
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.
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