Archive for December, 2007

At the prompting of one of our users, and a clever idea it was too, we have implemented the ability to use the “split-nature” of the InChIKey to facilitate searches by connectivity only, and thereby ignoring the stereo layer for example. Wikipedia declares: InChIKeys consist of 14 characters resulting from a hash of the connectivity information of the InChI, followed by a hyphen, followed by 8 characters resulting from a hash of the remaining layers of the InChI, followed by a single character indication the version of InChI used, followed by a single checksum character.

So, BQJCRHHNABKAKU-XKUOQXLYBY is for morphine .

Now, if you click on the first part of the string you will get a connectivity structure search of Google.

and………… if you click on the second part of the string you will get an exact structure search of Google.

We will add the ability to search within ChemSpider or via Google or other search engines shortly.

When we first set up the screens for searching the properties associated with a structure we set in place the ability to input a mass +/- a defect as shown below.

Well…now you will notice the little min/max check box on the mass search range. You can simply select the check box and it will switch to input the range from minimum to maximum as shown below.

To switch back just deselect.

This was a direct request from one of our users for usability. Glad to oblige.