Mercury
Your rating: Now say why...

0

Crystal structure visualisation and exploration.   Free
Add to my Watch List
Email me when discounted
Mercury offers a comprehensive range of tools for structure visualisation and the exploration of crystal packing.

Its features include:
  • 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
What's New
Version 3.3:
  • A variety of user-requested improvements to Mercury:
    • 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.
  • Hydrogen Bond Propensity Tool enhancements:
    • 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.
Version 3.3:
  • A variety of user-requested improvements to Mercury:
    • 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 more...
Requirements
Intel, OS X 10.6 or later






    Be the first to recommend a similar software title.
Mercury User Discussion (Write a Review)
ver. 3.x:
Your rating: Now say why...
Overall:

sort: smiles | time
There are currently no reviews or comments. Write a comment or review now.

There are currently no troubleshooting comments. If you are experiencing a problem with this app, please post a comment.

There are currently no ratings. Write a comment or review now.

Downloads:6,112
Version Downloads:137
Type:Education : Science
License:Free
Date:15 Apr 2014
Platform:Intel 32 / OS X
Price:Free0.00
Overall (Version 3.x):
Features:
Ease of Use:
Value:
Stability:
-
-
-
Please login or create a new
MacUpdate Member account
to use this feature
Watch Lists are available to
MacUpdate Desktop Members
Upgrade Now
Install with MacUpdate Desktop.
Save time moving files & cleaning
up space wasting archives.
Mercury offers a comprehensive range of tools for structure visualisation and the exploration of crystal packing.

Its features include:
  • 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


- -