Wednesday, December 3, 2008

SymyxDraw 3.1 and InChIKeys:

In the new Symyx Draw 3.1, which can be dowloaded for free for non-commercial purpose from their website, there is a nice feature included, allowing WEB-searches directly from your drawing using the InChIKey.

In the menu 'Chemistry --> Inchi settings' you have a line named 'WebBrowserURL:'
the default value here is:
which performs a search using 'Google' as search engine for the variable '%INCHI%, which will be substituted by your actual string calculated from your drawing.
This command performs a search over all indexed webpages having this particular string, if you are more specifically interested in available NMR-data for your drawn molecule, simply replace the line by the following:

This command performs a site-specific search over all my indexed INCHIKEY-pages, which link to the NMR-data ( follow the links to the supplier OR recall the data directly by clicking the 'WEBCSEARCH'-Logo - the NMRShiftDB data are already online, the other data are under installation).

Technical hint: I strongly recommend to click a 'Edit --> Select all' in order to force Symyx Draw to calculate the strings from your complete molecule - when you select only a part, only this part will be used to calculate the descriptors

Hope you enjoy ! Your feedback is highly appreciated !