A1 Refereed original research article in a scientific journal
Sdfconf: A Novel, Flexible, and Robust Molecular Data Management Tool
Authors: Lätti Sakari T., Niinivehmas Sanna, Pentikäinen Olli T.
Publisher: AMER CHEMICAL SOC
Publication year: 2022
Journal: Journal of Chemical Information and Modeling
Journal name in source: JOURNAL OF CHEMICAL INFORMATION AND MODELING
Journal acronym: J CHEM INF MODEL
Volume: 62
Issue: 1
First page : 9
Last page: 15
Number of pages: 7
ISSN: 1549-9596
eISSN: 1549-960X
DOI: https://doi.org/10.1021/acs.jcim.1c01051(external)
Web address : https://pubs.acs.org/doi/10.1021/acs.jcim.1c01051(external)
Self-archived copy’s web address: https://research.utu.fi/converis/portal/detail/Publication/174954675(external)
Projects in chemo- and bioinformatics often consist of scattered data in various types and are difficult to access in a meaningful way for efficient data analysis. Data is usually too diverse to be even manipulated effectively. Sdfconf is data manipulation and analysis software to address this problem in a logical and robust manner. Other software commonly used for such tasks are either not designed with molecular and/or conformational data in mind or provide only a narrow set of tasks to be accomplished. Furthermore, many tools are only available within commercial software packages. Sdfconf is a flexible, robust, and free-of-charge tool for linking data from various sources for meaningful and efficient manipulation and analysis of molecule data sets. Sdfconf packages molecular structures and metadata into a complete ensemble, from which one can access both the whole data set and individual molecules and/or conformations. In this software note, we offer some practical examples of the utilization of sdfconf.
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