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InformationMercury CSD 2.4
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“Mercury” – Crystal Structure Visualisation, Exploration and Analysis Made Easy. Mercury offers a comprehensive range of tools for structure visualisation, the exploration of crystal packing and statistical analysis of ConQuest geometric searches.
Licenced Mercury features include:
- options for displaying multiple structures simultaneously and performing least-squares overlay of pairs of structures
- the ability to manually edit structures, or to automatically assign bond-types, standardise bond-types to CSD conventions and to add missing hydrogen atoms
- the ability to calculate graph sets
- the ability to view structures in stereo assuming the correct hardware is available (not Mac OS X)
- an interface to MOPAC (2007 and newer) which allows users to perform a limited number of molecule-based gas phase calculations
- Calculation of inter-molecular potentials using Gavezotti’s UNI atom pair potentials
- Gasteiger charge calculation
- display of space-group symmetry elements
- calculation and display of voids (free space in crystal structures) based either on contact surface or solvent accessible surface
- links to libraries of of intra and inter-molecular geometry (Mogul and IsoStar)
- statistical analysis tools that can be used to:
- analyse the results of ConQuest substructure searches where geometric parameters (e.g. bond lengths, angles, torsions etc) have been defined in the query.
- explore data interactively using a spreadsheet linked to Mercury’s 3D view
- plot data e.g. as histograms and scatter plots
- calculate descriptive statistics, correlation matrices and hypothesis (significance) tests
- a Materials module which includes functionality for:
- identifying interaction motifs that occur between particular functional groups, and their relative abundance
- finding similar packing arrangements to the loaded crystal structure
- calculating crystal packing similarity between structures containing the same compound
Support Windows 2000/XP/Vista/7
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