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PreQuest

Create CSD-format molecule databases (CSD)

Description

PreQuest is a database building program whose primary objective is to create high quality structural data files in a format searchable by ConQuest.

PreQuest enables users to build their own private databases of structures that are then searchable either independently of, or in conjunction with, the Cambridge Structural Database (CSD).

Each entry in the CSD is checked and validated using PreQuest, i.e. subjected to a series of checking and matching routines before it becomes acceptable as a database entry. Crystallographic connectivity can be checked against a number of chemical criteria, and corrections made if necessary.

PreQuest features:

  • A range of input file formats (CIF, SHELX, SD-files, MOL2 and BCCAB (a CCDC file format))
  • Automatic generation of a 2D chemical diagram from the 3D connectivity information
  • Modification of textual and numeric information using a text editor of the user's choice or interactively via the GUI
  • 2D chemical diagram editor
  • Viewing and editing of 3D structural information
  • Export of corrected entries in the CSD format (ASER) to form individual private databases
  • UNIX (including Linux) implementations

Usage

To start using PreQuest (like all other CSD-package software) in Hippu give:
module load ccdc
and then run PreQuest by
prequest

More information

Please see PreQuest web page at Cambridge crystallographic Database for manuals and more information.
Field of science:
Chemistry
Available:
  • hippu
License:
A