Interaction with CrystalWorks by external webpages
This page illustrates the system which enables linking between an
external 3rd party webpage and CrystalWorks resident on the
CDS/DL server.
The external webpages include lists of structures and pass them
through to CrystalWorks.
What is being attempted
A webpage author may have a list of interesting structures from one
or more of the major 'small molecule' and materials crystallographic
databases.
The aim is to link such a list to the CDS/DL server and make use of
CrystalWorks.
Using a simple interface it is now possible to transfer the related
collection codes, together with some brief annotational details, to
the CrystalWorks server.
This then provides its full bibliographic display, structure graphics
and other functionality.
What has been achieved so far
Example webpages have already been set up to illustrate how the system
can function.
Links to these pages are included in the next section.
Further links to examples webpages may be added to this page.
To ensure you see the latest collection of webpage links you should
use the "refresh" button on your web browser.
If you encounter problems or have any comments please contact
cdsbb@stfc.ac.uk
Entries passed to CrystalWorks are taken from the Cambridge
Structural Database (CSD), the Inorganic Structural Database (ICSD),
the Crystallography Open Database (COD) and the CRYSTMET database.
Some example webpages with linking to CrystalWorks
Space Group List Project
There is now a page of example structures illustrating the 230
crystallographic space groups.
These examples have been taken from the Space Group List project.
The Space Group List project was completed during 2014 (the
International Year of Crystallography) by Frank Hoffmann at the
University of Hamburg.
Full details are made available on his Fascination of Crystals and
Symmetry Blog
Allotropes of elemental sulphur
This page shows structures of various allotropes of elemental sulphur.
These include both molecular and polymeric forms.
Most of the structures were picked from results for a simple
CrystalWorks search.
The rest were selected from links found using the
RSC ChemSpider system.
The Crystallography365 Project
A selection of structures presented in
Crystallography365.
Crystallography365 is a project set up to celebrate the UN
"International Year of Crystallography".
The associated web site presents details of a different materials
(with a focus on crystallography) for each day in the Year 2014.
Links from WebElements
Ideas for links from compounds in WebElements.
They relate to the WebElements page describing manganese compounds.
Refining Hits Lists
The examples above give access to CrystalWorks with full display
functionality except for the Hits List refinement.
CrystalWorks also allows relabelling, reordering and filter of Hits Lists.
This is not appropriate for the examples above.
For most real CrystalWorks searches manual filtering of Hits List
using the "Refine Hits List" option can be very useful.
The following link allow you to check this out.
Searching Databases using CrystalWorks
There are no plans to include CrystalWorks search facilities from
external webpages such as above.
To search over the full collection of "classic" crystallographic
databases you need to be a registered CDS/DL user or access
CrystalWorks via the Royal Society of Chemistry National Chemical
Database Service portal.
Further information, useful links and News updates are available on
the CDS/DL homepage (link at the top left of this page).
Crystallography Open Database searching
The Crystallography Open Database is an established addition to
CrystalWorks.
Moreover we are able to make COD searches freely available within
CrystalWorks without need for any registration.
The Crystallography Open Database receives new structures on a
continual basis.
Updates to our CrystalWorks implementation are performed daily.
To see further details on the Crystallography Open Database and search
the very latest data go to the COD homepage.