A1 Vertaisarvioitu alkuperäisartikkeli tieteellisessä lehdessä
Sdfconf: A Novel, Flexible, and Robust Molecular Data Management Tool
Tekijät: Lätti Sakari T., Niinivehmas Sanna, Pentikäinen Olli T.
Kustantaja: AMER CHEMICAL SOC
Julkaisuvuosi: 2022
Journal: Journal of Chemical Information and Modeling
Tietokannassa oleva lehden nimi: JOURNAL OF CHEMICAL INFORMATION AND MODELING
Lehden akronyymi: J CHEM INF MODEL
Vuosikerta: 62
Numero: 1
Aloitussivu: 9
Lopetussivu: 15
Sivujen määrä: 7
ISSN: 1549-9596
eISSN: 1549-960X
DOI: https://doi.org/10.1021/acs.jcim.1c01051
Verkko-osoite: https://pubs.acs.org/doi/10.1021/acs.jcim.1c01051
Rinnakkaistallenteen osoite: https://research.utu.fi/converis/portal/detail/Publication/174954675
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.
Ladattava julkaisu This is an electronic reprint of the original article. |  |
