The recent ChemDoodle 3.1 release provides integration with the ChemExper database. ChemExper is a very credible and high quality database of chemical information, appropriately labeled as a chemical directory. We believe it is one of the best chemical databases available. We have been discussing several opportunities with the ChemExper team, and decided that this collaboration would be very beneficial to both ChemDoodle and ChemExper users. You will also soon see ChemDoodle technologies integrated into the ChemExper web interface.
The ChemExper database is currently integrated in two ways. The first is through MolGrabber, the ChemDoodle database widget for searching online databases and accessing pre-drawn chemical figures and chemical properties. The second functionality is provided in ChemDoodle’s Structure menu in the new Chemical Suppliers submenu. The options in this submenu will allow you to search for chemical suppliers for the structures you draw in ChemDoodle based on a substructure or exact search.
Note that ChemDoodle works on all operating systems and is one of the most popular chemical sketchers in the world. We easily integrate with 3rd party resources. If you would like your database or service integrated with ChemDoodle, please contact us.
The MolGrabber interface has been slightly changed as can be seen in the following image. Instead of the single Match drop down selection, there are now two drop down selections. The first drop down selection will allow you to select the database to search through and the second drop down selection will allow you to restrict the search based on the rules for that database. To search through the ChemExper database just select the ChemExper option in the first Source drop down selection, type your search term in the Search text field and press the enter key. Your results will appear and you can browse through them as you always have with the MolGrabber widget.
Searching for Chemical Suppliers
One other useful integration with the ChemExper database is the ability to search through it by structures that you draw in ChemDoodle. Just draw the structure that you would like quotes for and select either the Substructure Match or Exact Match menu items in the Chemical Suppliers submenu of the Structure menu. The Substructure Match menu item will find matches in the ChemExper database where the structure you select is part of the whole molecule while the Exact Match menu item will only find exact matches to the structure selected. The next screenshot shows the result of a exact match query for morphine.
As ChemDoodle continues to evolve we intend to provide much more advanced integration with ChemExper and other databases to provide ChemDoodle users with the most powerful assortment of chemical functions.