Sdfconf: A Novel, Flexible, and Robust Molecular Data Management Tool
Niinivehmas Sanna; Pentikäinen Olli T.; Lätti Sakari T.
Sdfconf: A Novel, Flexible, and Robust Molecular Data Management Tool
Niinivehmas Sanna
Pentikäinen Olli T.
Lätti Sakari T.
AMER CHEMICAL SOC
Julkaisun pysyvä osoite on:
https://urn.fi/URN:NBN:fi-fe2022081153907
https://urn.fi/URN:NBN:fi-fe2022081153907
Tiivistelmä
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.
Kokoelmat
- Rinnakkaistallenteet [19207]