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
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 (firstname.lastname@example.org).
Access to CrystalWorks
You can reach CrystalWorks via the
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
Moreover full display and download functionality is available for this
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
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
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
Simply click on the buttons to the right. At present there are three
In addition there is an option to output coordinate data ("Output
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
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
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
Jmol structure display
Further information on Jmol can be reached via the
Searching within CrystalWorks
Search Example 1
Search Example 2
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.