CrystalWorks: enhancements to the CrystalWeb system

CrystalWorks provides access to the wide range of crystallographic structure data made available by the Chemical Database Service. It improves and extends the capabilities of the well established CrystalWeb system.

The system is still in a state of active development so please provide us with reports about errors and problems. All comments, suggestions and general feedback are most welcome (cdsbb@stfc.ac.uk).

Access to CrystalWorks

You can reach CrystalWorks via the "Access Data" link in the top pulldown menu on all CDS web pages.

You do no need a username for initial access to CrystalWorks. You will see a wide selection of sample structures on entering the system. Moreover full display and download functionality is available for this demonstration sub-set. However, you do need to login to be able to perform online searching and access the full range of database entries. You can login within CrystalWorks or via the CDS frontpage prior to access.

Outline of main Features

Snapshots of Display Menus


Click the individual pictures to get enlarged images. Summary details for each of the menus are given in the sections following

Top Level Menu

You enter CrystalWorks via the Top Level Menu, where you will see a Hits List of demonstration entries. These include a selection of structures picked to display the main features available within the system. A scrollable box gives summary details of the Hits List entries. Simply click on an item to get fuller details display in the Selected Entry area below the Hits List box.

Please note that molecular display facilities are provided by the Jmol structure viewer. Your browser will download the associated Java Applet when you enter the Top Level menu. This may take a while for your first session. Subsequent accesses using the same workstation should be faster.

Complete details for selected entries are available via the various sub-menus. Simply click on the buttons to the right. At present there are three display sub-menus. In addition there is an option to output coordinate data ("Output CIF..." button). This gives the potential to communicate directly with ancillary programs installed on your workstation. Examples of such programs are currently under development.

There is a button linking to a variety of search forms for all the crystallographic databases. Another button (Litref option) accesses entries selected from the Cambridge database by a prior ConQuest search. Structures can also be selected by entering their collection code or using a database entry browsing option. Full database access and search options are available to registered CDS users only. There is also a button to access the CDS user login form.

Links & data aggregators

This sub-menu provides a link (where available) to the electronic literature for the bibliographic reference associated with the selected database entry. It also links to the major data aggregator sites which potentially have compound information for the various component moieties identified as being present within the crystal structure.

When a link to the electronic literature is present within the database this is given. In other cases an attempt is made to resolve the link by generating an appropriate query to the CrossRef website. It is possible to modify the query if the initial CrossRef search fails.

Searching of the aggregator sites is done using IUPAC International Chemical Identifier IUPAC International Chemical Identifier (InChITM) technology. Search buttons are provided labelled by chemical formula, and the various sites are searched using InchI Keys. The data aggregators currently accessed are ChemSpider, ChEBI, NIST WebBook and the NCI/CADD Chemical Lookup Service,

Get further information on CrossRef, ChemSpider and the IUPAC InchI via the "Links..." menu.

Coordinates format download

A wide variety of coordinate formats are available for download and display. They are selected from a pulldown manu, and format conversion is performed on the fly with results shown on screen in a display box. There is then the option to download directly to the user's workstation.

Conversion to most of the crystallographic formats by the system is performed using the Bedlam system which has been developed inhouse. It is also the option of adding new one related to specific user applications. In addition use is made of the OpenBabel system. Most OpenBabel output formats are also available.

Further information on OpenBabel can be reached via the "Links..." menu.

Jmol structure display

Further information on Jmol can be reached via the "Links..." menu.

Searching within CrystalWorks

Search Example 1

Search Example 2

Please note...

Since CrystalWorks is at a relatively early stage of development details in this Webpage will be updated and augmented. For up to date information please also see the related News Page via the "Links..." menu.