Mercury CSD 2.4 Build RC5

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

Home Page - http://www.ccdc.cam.ac.uk/products/csd_system/mercury_csd/index.php