chemalot and chemalot_knime: Command line programs as workflow tools for drug discovery

chemalot and chemalot_knime: Command line programs as workflow tools for drug discovery

Abstract Background Analyzing files containing chemical information is at the core of cheminformatics. Each analysis may require a unique workflow. This paper describes the chemalot and chemalot_knime open source packages. Chemalot is a set of command line programs with a wide range of functionaliti...

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Bibliographic Details
Main Authors: Man-Ling Lee, Ignacio Aliagas, Jianwen A. Feng, Thomas Gabriel, T. J. O’Donnell, Benjamin D. Sellers, Bernd Wiswedel, Alberto Gobbi
Format: Article
Language:English
Published: BMC 2017-06-01
Series:Journal of Cheminformatics
Subjects:
Command line program
Substructure identification
Property calculation
SAR
QSPR model
Conformation analysis
Online Access:http://link.springer.com/article/10.1186/s13321-017-0228-9

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http://link.springer.com/article/10.1186/s13321-017-0228-9

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