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Mogul -
A Knowledge Base of Molecular Geometry
Mogul provides easy access to information on the preferred values of bond
lengths, valence angles and acyclic torsion angles, using data derived
from the CSD.
Given the instruction to retrieve data for a particular geometric feature in an
input molecule, e.g. a valence angle, Mogul will automatically generate atom-
and bond-based keys that describe the environment of that feature. These keys
are then used to retrieve all CSD entries that contain the feature of interest.
The resulting statistics, such as the mean and median valence-angle values can
then be displayed interactively in the graphical interface or passed via an
ASCII file interface to other programs.
Mogul features:
- Graphical or command-line interfaces
- Easy query definition: import molecules in a variety of file formats or
sketch a 2D structure. Simple one-click search for any selected bond, angle or torsion
(Fig. 1)
- Fast search speeds including the ability to find
structurally related entries if insufficient hits are found
- Graphical interface allowing inspection of bond length, valence angle and
torsion angle histograms, selection/deselection of histogram bars
(Fig. 2), viewing of crystal
structures contributing to the histogram
(Fig. 3) and filtering of
results
- Easy integration with client applications, e.g. Crystals http://www.xtl.ox.ac.uk, via an
instruction file interface
Validation experiments indicate that, with rare exceptions, search results
afford precise and unbiased estimates of molecular geometrical preferences, see
Product references.
Mogul is distributed as part of the CSD system, for further information
contact CCDC.
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