Volume 6 Supplement 1

9th German Conference on Chemoinformatics

Open Access

MOGADOC: a database with 3D-structures

Journal of Cheminformatics20146(Suppl 1):P3

https://doi.org/10.1186/1758-2946-6-S1-P3

Published: 11 March 2014

The MOGADOC database (Molecular Gas-Phase Documentation) has grown up to 11,500 inorganic, organic, and organometallic compounds, which were studied in the gas-phase mainly by microwave spectroscopy, radio astro-nomy, and electron diffraction. The database contains about 9,000 numerical datasets with internuclear distances, bond angles and dihedral angles. Most of the corresponding molecular structures are also given as 3D presentations (ball-stick-models). The retrieval features of the HTML-based database have been described elsewhere in the literature [1, 2]. Some years ago a Java-applet has been developed, which enables the 3D-visualization of the molecular structures. The user can interactively rotate, shift and scale the 3D-models and can “measure” bond lengths as well bond, dihedral and elevation angles [3].

Figure 1

Recently new “measurement” features have been supplemented (such as for distances between centroids, angles between ring planes, etc.).

The project has been supported by the Dr. Barbara Mez-Starck Foundation.

Authors’ Affiliations

(1)
Chemical Information Systems, University of Ulm

References

  1. Vogt J, Vogt N, Kramer R: Visualization and Substructure Retrieval Tools in the MOGADOC Database. J Chem Inf Comput Sci. 2003, 43: 357-361. 10.1021/ci020276l.View ArticleGoogle Scholar
  2. Vogt J, Vogt N: Structure Searching in the MOGADOC Database. J Mol Struct. 2004, 695: 237-241.View ArticleGoogle Scholar
  3. Vogt N, Popov E, Rudert R, Kramer R, Vogt J: 3D Visualization of Molecular Structures in the MOGADOC Database. J Mol Struct. 2010, 978: 201-204. 10.1016/j.molstruc.2010.02.006.View ArticleGoogle Scholar

Copyright

© Vogt et al; licensee Chemistry Central Ltd. 2014

This article is published under license to BioMed Central Ltd. This is an Open Access article distributed under the terms of the Creative Commons Attribution License (http://creativecommons.org/licenses/by/2.0), which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited. The Creative Commons Public Domain Dedication waiver (http://creativecommons.org/publicdomain/zero/1.0/) applies to the data made available in this article, unless otherwise stated.