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Ccdc – Cambridge Crystallographic Data Centre

CSD – Cambridge Crystallographic Data Centre:

The Cambridge Crystallographic Data Centre (CCDC) is the home of small molecule crystallography data and is a leader in software for pharmaceutical discovery, materials development, research and education.

The CCDC compiles and distributes the Cambridge Structural Database (CSD), the world’s repository of experimentally determined organic and metal-organic crystal structures. CSD also produce associated knowledge-based application software for the global community of structural chemists, delivered through the CSD-SystemCSD-DiscoveryCSD-Materials and CSD-Enterprise.

This software is purchased under site license mode for academic research purposes only. It can be installed on individual or lab machines within IISc only. Hence, before installing, the user is expected to sign and submit the form available in the SERC website, so as to be accountable and abide by its end-usage regulations.

The 2017 CSD installer contains these components:

  • The Cambridge Structural Database, Version 5.38
  • ConQuest 1.19
  • Mercury 3.9
  • enCIFer 1.5.2
  • IsoStar 2.2.4 (Server is Linux 32-bit only)
  • Mogul 1.7.2
  • PreQuest (Windows and Linux 32-bit only)
  • Hermes 1.8.2
  • GOLD 5.5
  •  CSD Python API 1.3 (not supported on Windows XP)
Supported Platforms:

Executables in this release are supported on the following platforms and operating systems,

  • Windows – Intel compatible, 32-bit: Windows XP/Vista/7/8 and 10
  • Linux – Intel compatible, 32-bit and 64-bit:
⇨ RedHat Enterprise  6 and 7
⇨ CentOS 6 and 7
⇨ Ubuntu 12 , 14 and 16
  • Mac Intel compatible:
⇨Mac OS X 10.9, 10.10, 10.11 and 10.12
How to invoke CSD ?

Path for CSD is /home/pkg/lic/csd

CSD 2017:

For C-shell:

     set path=(/home/pkg/lic/csd/ccdc/CSD_2017/bin $path)

For ksh or bash:

   export PATH=/home/pkg/lic/csd/ccdc/CSD_2017/bin:$PATH

Then for ConQuest, type:   cq

For Mogul, type:   mogul

For Mercury, type:   mercury

For GoldSuite_2017:

For C-shell:

   set path=(/home/pkg/lic/csd/ccdc/GoldSuite_2017/bin $path)

For ksh or bash:

   export PATH=/home/pkg/lic/csd/ccdc/GoldSuite_2017/bin:$PATH

Then for Hermes, type:   hermes

For the GOLD interface in Hermes, type:   gold

How to Install CSD – CCDC on my department machine ?

Installation Guide & License Activation:

Where do I get help?
You may visit CCDC Research for other documentation, guides etc.

For installation issues they can contact through [email protected] by E-mail or phone (#521 within SERC).

CSD Release and Installation Notes [PDF]

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