Pete joined the CCDC in 2007 to work at the interface between research, software development and user services. He has been responsible for guiding the development of a number of CCDC’s software products over the years, in particular Mercury, WebCSD and CellCheckCSD. Pete has co-authored over 30 CCDC research publications and his work saw him awarded the 2011 BCA/CCG Chemical Crystallography Prize for Younger Scientists. He is now a Senior Research and Applications Scientist as well as Product Manager for the CSD-System.
Dr Peter A. Wood graduated from the University of Edinburgh with a Masters in Chemical Physics in 2004. He then stayed in Edinburgh to complete a PhD under the supervision of Professor Simon Parsons and Dr Elna Pidcock (CCDC), studying the effect of high pressure on the topological properties of molecular crystal structures. His thesis work demonstrated the value of using Hirshfeld surfaces and energy calculations alongside CSD analyses to interpret high-pressure crystal structures.
Pete joined Cambridge Crystallographic Data Centre in 2007 to work at the interface between research, software development and user services. He has been responsible for guiding the development of a number of CCDC’s software products over the years, in particular Mercury, WebCSD and CellCheckCSD. Pete has co-authored over 40 CCDC research publications and his work saw him awarded the 2011 BCA/CCG Chemical Crystallography Prize for Younger Scientists. He is now a Senior Research and Applications Scientist as well as Product Manager for the CSD System.
Pete is an active member of CCDC’s research team, particularly focussing on the area of Crystal Engineering. His research covers a range of topics including polymorphism, co-crystal design, metal-organic frameworks and the fundamentals of intermolecular interactions. The interplay between experimental, knowledge-based and computational methods to understand interactions in the organic solid state underpins all of this research.
When performing a structural search using WebCSD, the hit fragment is highlighted in the 2D chemical diagram for each of the hits. It may be useful to also highlight the hit fragment in the 3D visualiser (JSmol) at the same time.
You may want to search for a particular structural fragment and then filter the results by a text or numeric field, e.g. find all ferrocene structures, then look only for those ferrocene hits that were published by a certain author, or after a certain date. We could provide this through options to logically combine the results of searches.
When drawing a substructure query in the sketcher of the Structure Search page, it is quite possible to be unsure of which bond type is appropriate. In these cases it would be useful to have an easy option to select the 'any' bond type from a drop-down bond type menu in the Elemental sketcher.
The sketcher in Structure Search already provides a series of convenient templates including 5-membered rings, 6-membered rings, bicyclic rings, complex rings and other functional groups. We could provide some additional sets of templates for chemistry like calixarenes, ferrocenes, fullerenes, porphyrins and cp ligands.
For some educational applications, and when using a device with a smaller screen, it may be helpful to be able to significantly expand the size of the visualiser to more effectively use the width of the screen allowing closer control of the visualisation.
It might be very useful to be able to return to recent searches that have been performed in the current browser session. Allow remembering of the most recent 5 queries in the last 24 hours for users that have logged in. This would allow returning to the original query or re-running the search to go straight to the search results.
When viewing an existing entry, it may be useful to start a new structure search using this currently viewed chemistry as the starting point. The 2D chemical diagram for the currently viewed entry would be transferred into the structure search sketcher for any editing before beginning the search.
Text in the results display for database entries could be hyperlinked so that a user could click on any word to create a new text search across the database for that word in that field. For example, the word "antibiotic" in the bioactivity field for an entry could be hyperlinked such that clicking on that word starts a new search of the database for all entries containing "antibiotic" in the bioactivity field.
Simple searching provides a gallery view of search results, with thumbnail 2D chemical diagrams, as well as the option of a simple list of search results with a detailed view of the current entry. This gallery-style view may also be useful for structure and unit cell searches.