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CCDC Mercury (incl. enCIFer)

3.10.3

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This package was approved as a trusted package on 2/23/2019.

Mercury offers a comprehensive range of tools for 3D structure visualization and the exploration of crystal packing. With a long pedigree and over 10,000 downloads, Mercury is firmly established as the visualiser of choice within the crystallographic community.

With a vast number of options for customizing display settings Mercury is widely used for the generation of publication-quality images. A Style Manager contains a number of pre-defined display styles for work, publication and presentation and also provides the ability to preserve and share your own custom display settings. Stunning 3D images created using Mercury can be exported in a variety of common formats. In addition, it is possible to render high quality ray-traced images using POV-Ray.

Mercury is able to load structural data from a variety of formats and provides an extensive array of options to aid the investigation and analysis of crystal structures. Generate packing diagrams of any number of unit cells in any direction, define and visualise least-squares and Miller planes, and take a slice through a crystal in any direction. Simulated diffraction patterns can be calculated for any displayed crystal structure. Bravais, Friedel, Donnay and Harker (BFDH) theoretical crystal morphologies can also be viewed.

A unique and key feature of Mercury is the ability to locate and display hydrogen bonds, short non-bonded contacts, and user-specified types of contacts e.g. chlorine...oxygen contacts in the range 2-4Å. By building and exploring networks of intermolecular contacts you will gain an understanding of the key interactions that drive crystal packing.

Mercury is available as a free download. The version of Mercury provided to CSD System subscribers contains some extra functionality, only available to those with a CSD System licence. If your institution has one of these, you may obtain this functionality by registration

License Agreement

In order to download this version of Mercury, you must first read and accept the terms of the licence agreement.

Included software

The latest version of Mercury is only distributed with EnCIFer 1.5.2 incorperated, and the installer drops icons for both on the desktop. Version 1.5.2 of EnCIFer is not downloadable, installable nor uninstallable on its own. The stand-alone, previous version of enCIFer is here](https://chocolatey.org/packages/encifer)

To install CCDC Mercury (incl. enCIFer), run the following command from the command line or from PowerShell:

C:\> choco install ccdcmercury --version 3.10.3

To upgrade CCDC Mercury (incl. enCIFer), run the following command from the command line or from PowerShell:

C:\> choco upgrade ccdcmercury --version 3.10.3

Files

Hide
  • tools\chocolateyInstall.ps1 Show
    $ErrorActionPreference = 'Stop'
    
    # remove the old version if installed
    [array]$key = Get-UninstallRegistryKey -SoftwareName "Mercury"
    
    if ($key.Count -eq 1) {
       $RemoveProc = Start-Process -FilePath $key[0].UninstallString -ArgumentList '--mode unattended' -PassThru
       $updateId = $RemoveProc.Id
       Write-Debug "Uninstalling old version of CCDC Mercury."
       Write-Debug "Uninstall Process ID:`t$updateId"
       $RemoveProc.WaitForExit()
    } elseif ($key.Count -gt 1) {
       Throw "Multiple, previous installs found!  Cannot proceed with install of new version."
    }
    
    If (Get-OSArchitectureWidth -Compare 64) {
       $InstallDir = Join-Path ${env:ProgramFiles(x86)} "\CCDC\Mercury $env:ChocolateyPackageVersion"
    } else {
       $InstallDir = Join-Path $env:ProgramFiles "\CCDC\Mercury $env:ChocolateyPackageVersion"
    }
    
    $InstallArgs = @{
       packageName    = 'ccdcmercury'
       fileType       = 'EXE'
       softwareName   = "$env:ChocolateyPackageName $env:ChocolateyPackageVersion*"
       url            = 'https://downloads.ccdc.cam.ac.uk/Mercury/3.10.3/mercurystandalone-3.10.3-windows-installer.exe'
       checksumType   = 'sha256'
       checksum       = '5c245389ea3284f7b153437d36b4493f15ab92f08fdc2ae8d97f3367156512cb'
       silentArgs     = '--mode unattended --prefix "' + $InstallDir + '"'
       validExitCodes = @(0)
    }
    
    Install-ChocolateyPackage @InstallArgs
    
    
  • tools\chocolateyuninstall.ps1 Show
    $ErrorActionPreference = 'Stop'
    
    $packageArgs = @{
      packageName   = $env:ChocolateyPackageName
      softwareName  = 'Mercury'
      fileType      = 'EXE'
      silentArgs   = '--mode unattended'
      validExitCodes= @(0)
    }
    
    [array]$key = Get-UninstallRegistryKey -SoftwareName $packageArgs['softwareName']
    
    if ($key.Count -eq 1) {
       $packageArgs['file'] = $key[0].UninstallString
       Uninstall-ChocolateyPackage @packageArgs
    } elseif ($key.Count -eq 0) {
      Write-Warning "$env:ChocolateyPackageName has already been uninstalled by other means."
    } elseif ($key.Count -gt 1) {
      Write-Warning "$($key.Count) matches found!"
      Write-Warning "To prevent accidental data loss, no programs will be uninstalled."
      Write-Warning "Please alert package maintainer the following keys were matched:"
      $key | % {Write-Warning "- $($_.DisplayName) $($_.DisplayVersion)"}
    }
    
    
    

Virus Scan Results

In cases where actual malware is found, the packages are subject to removal. Software sometimes has false positives. Moderators do not necessarily validate the safety of the underlying software, only that a package retrieves software from the official distribution point and/or validate embedded software against official distribution point (where distribution rights allow redistribution).

Chocolatey Pro provides runtime protection from possible malware.

Dependencies

Package Maintainer(s)

Software Author(s)

  • Cambridge Crystallographic Data Centre

Copyright

Copyright © 2015 Cambridge Crystallographic Data Centre

Tags

Release Notes

From the end of the help documentation.

Mercury 3.10

  • New features have been added to Mercury to aid the visualisation, understanding and modification of crystal structure symmetry including:

    • The ability to view along a specific combination of either the unit cell axes (Unit Cell Directions) or the reciprocal cell axes (Miller Directions)

    • Links directly to International Tables Volume A (Space-group symmetry) online from the crystal structure information

    • The ability to reduce symmetry from the current space group to any valid subgroup

  • The underlying database of the CSD has been extended, which allows Mercury to provide direct display in the visualiser of the anisotropic displacement parameters (ADPs) for over 220,000 CSD entries
  • The Full Interaction Maps application has been expanded to include C-Br bromine and C-I iodine probes, which are particularly useful for analysing halogen bonding interactions
  • The Hydrogen-Bond Propensity application has been further improved and streamlined for usability
  • The CSD Python API menu has been improved to provide more feedback and information when running Python scripts within Mercury

Version History

Version Downloads Last updated Status
CCDC Mercury (incl. enCIFer) 3.10.3 216 Sunday, September 16, 2018 approved
CCDC Mercury (incl. enCIFer) 3.10.2 130 Friday, June 15, 2018 approved
CCDC Mercury (incl. enCIFer) 3.10.1 190 Monday, March 12, 2018 approved
CCDC Mercury (incl. enCIFer) 3.10 203 Friday, December 1, 2017 approved
CCDC Mercury (incl. enCIFer) 3.9.0.20170508 261 Monday, May 8, 2017 approved
CCDC Mercury (incl. enCIFer) 3.9 244 Friday, March 10, 2017 approved
CCDC Mercury 3.8 (incl. enCIFer 1.5.2) 3.8 323 Friday, May 6, 2016 approved

Discussion for the CCDC Mercury (incl. enCIFer) Package

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  • Tell us what you love about the package or CCDC Mercury (incl. enCIFer), or tell us what needs improvement.
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