Sdfconf: A Novel, Flexible, and Robust Molecular Data Management Tool




Lätti Sakari T., Niinivehmas Sanna, Pentikäinen Olli T.

PublisherAMER CHEMICAL SOC

2022

Journal of Chemical Information and Modeling

JOURNAL OF CHEMICAL INFORMATION AND MODELING

J CHEM INF MODEL

62

1

9

15

7

1549-9596

1549-960X

DOIhttps://doi.org/10.1021/acs.jcim.1c01051

https://pubs.acs.org/doi/10.1021/acs.jcim.1c01051

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.

Last updated on 2024-26-11 at 16:45