Downloads of v 2020.2:


Last Update:

12 Sep 2020

Package Maintainer(s):

Software Author(s):

  • Cambridge Crystallographic Data Centre


ccdcmercury ccdc mercury crystallography chemistry encifer crystal admin

CCDC Mercury (incl. enCIFer)

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2020.2 | Updated: 12 Sep 2020



Downloads of v 2020.2:



Software Author(s):

  • Cambridge Crystallographic Data Centre

  • 1
  • 2
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CCDC Mercury (incl. enCIFer) 2020.2

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This Package Contains an Exempted Check

Not All Tests Have Passed

Validation Testing Passed

Verification Testing Passed


Scan Testing Exemption for this package version only:

Learn More

Deployment Method: Individual Install, Upgrade, & Uninstall

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


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


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


Deployment Method:

📝 NOTE: This applies to both open source and commercial editions of Chocolatey.

1. Enter Your Internal Repository Url

(this should look similar to

2. Setup Your Environment

1. Ensure you are set for organizational deployment

Please see the organizational deployment guide

2. Get the package into your environment

  • Open Source or Commercial:
    • Proxy Repository - Create a proxy nuget repository on Nexus, Artifactory Pro, or a proxy Chocolatey repository on ProGet. Point your upstream to Packages cache on first access automatically. Make sure your choco clients are using your proxy repository as a source and NOT the default community repository. See source command for more information.
    • You can also just download the package and push it to a repository Download

3. Copy Your Script

choco upgrade ccdcmercury -y --source="'INTERNAL REPO URL'" [other options]

See options you can pass to upgrade.

See best practices for scripting.

Add this to a PowerShell script or use a Batch script with tools and in places where you are calling directly to Chocolatey. If you are integrating, keep in mind enhanced exit codes.

If you do use a PowerShell script, use the following to ensure bad exit codes are shown as failures:

choco upgrade ccdcmercury -y --source="'INTERNAL REPO URL'" 

Write-Verbose "Exit code was $exitCode"
$validExitCodes = @(0, 1605, 1614, 1641, 3010)
if ($validExitCodes -contains $exitCode) {
  Exit 0

Exit $exitCode

- name: Install ccdcmercury
    name: ccdcmercury
    version: '2020.2'
    state: present

See docs at

chocolatey_package 'ccdcmercury' do
  action    :install
  source   'INTERNAL REPO URL'
  version  '2020.2'

See docs at

cChocoPackageInstaller ccdcmercury
    Name     = "ccdcmercury"
    Version  = "2020.2"
    Source   = "INTERNAL REPO URL"

Requires cChoco DSC Resource. See docs at

package { 'ccdcmercury':
  ensure   => '2020.2',
  provider => 'chocolatey',
  source   => 'INTERNAL REPO URL',

Requires Puppet Chocolatey Provider module. See docs at

4. If applicable - Chocolatey configuration/installation

See infrastructure management matrix for Chocolatey configuration elements and examples.

Private CDN cached downloads available for licensed customers. Never experience 404 breakages again! Learn more...

This package was approved as a trusted package on 12 Sep 2020.


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.

IMPORTANT: Mercury and EnCIFer now require activation in order to be used. This can be performed for free using the included CCDC Activator tool and selecting the CSD-Community option. You can also activate with a CSD System licence if you have one.

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](

$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"
} 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            = ''
   checksumType   = 'sha256'
   checksum       = 'd15fb76976bc92779f1c9dddd120ce3602d6e8d5401b45dc5c65f4ce6b4228eb'
   silentArgs     = '--mode unattended --prefix "' + $InstallDir + '"'
   validExitCodes = @(0)

Install-ChocolateyPackage @InstallArgs

$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)"}

Log in or click on link to see number of positives.

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.

Add to Builder Version Downloads Last Updated Status
CCDC Mercury (incl. enCIFer) 2020.1 178 Thursday, May 14, 2020 Approved
CCDC Mercury (incl. enCIFer) 4.3.1 249 Tuesday, March 10, 2020 Approved
CCDC Mercury (incl. enCIFer) 4.3.0 229 Friday, December 20, 2019 Approved
CCDC Mercury (incl. enCIFer) 4.2.0 202 Saturday, September 14, 2019 Approved
CCDC Mercury (incl. enCIFer) 4.1.3 332 Saturday, June 29, 2019 Approved
CCDC Mercury (incl. enCIFer) 4.1.2 179 Saturday, June 1, 2019 Approved
CCDC Mercury (incl. enCIFer) 4.1.0 317 Saturday, March 16, 2019 Approved
CCDC Mercury (incl. enCIFer) 3.10.3 381 Sunday, September 16, 2018 Approved
CCDC Mercury (incl. enCIFer) 3.10.2 280 Friday, June 15, 2018 Approved

Discussion for the CCDC Mercury (incl. enCIFer) Package

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  • This discussion is only about CCDC Mercury (incl. enCIFer) and the CCDC Mercury (incl. enCIFer) package. If you have feedback for Chocolatey, please contact the Google Group.
  • This discussion will carry over multiple versions. If you have a comment about a particular version, please note that in your comments.
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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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