Mercury

Mercury offers a comprehensive range of tools for structure visualisation and the exploration of crystal packing.

• Input of hit-lists from ConQuest, or other format files such as CIF, PDB, MOL2 and MOLfile
• A full range of structure display styles
• The ability to measure and display distances, angles and torsion angles involving atoms, centroids and planes
• The ability to create and display centroids, least-squares mean planes and Miller planes
• The ability to display unit cell axes, the contents of any number of unit cells in any direction, or a slice through a crystal in any direction
• Location and display of intermolecular and/or intramolecular hydrogen bonds, short nonbonded contacts, and user-specified types of contacts
• The ability to build and visualise a network of intermolecular contacts
• The ability to show extra information about the structure on display, such as the chemical diagram (if available) and the atomic coordinates
• The ability to calculate, display and save the powder diffraction pattern for the structure on view
• The ability to save displays

• It is now possible to copy-and-paste from Mercury's More Info 2D Diagram to many packages including Microsoft Office.
• Mercury will now save user-modified contact definitions and retain these settings between sessions.
• A range of Data Analysis usability enhancements have been implemented including removal of Apply buttons from dialogues, improving the link between the spreadsheet and 3D visualiser and providing better control over font sizes in plots.
• When viewing the results from a Packing Feature search, you can now specify that the atoms in a Packing Feature hit are all in the same molecule (useful for finding co-formers, linking fragments or identifying possible surface inhibitors).
• Many improvements have been made to the appearance and performance of Mercury's 3D view.
• Packing Feature and Molecule Overlay bug-fixes have been implemented.

• The 2D diagram generation in the Hydrogen Bond Propensity tool has been improved.
• An option to disable Mercury's auto-editing feature is now provided: this allows users define their own bond typing and protonation states.
• The number of functional groups in the Hydrogen Bond Propensity tool from has increased from 146 to 179, thus improving the chemical coverage and consistency in group matching for the tool.
• The speed of both the Fitting Data Generation and Hydrogen Bond Analysis steps has been significantly improved.
• More robust handling of functional groups resulting in fewer regression failures.
• Functionality has been added to apply the propensity model to multiple polymorphs at once, including display of multiple structures in the chart.