exactMass()

Hi,

I want to calculate exact masses for molecules and tried the exactMass() chemical term. This however gives an integer as default. Thus a compound with molecular weight 201.27 gives an exact mass of 201. Drawing the structure in MarvinSketch and running the Elemental Analysis gives an exact mass of 201.126597495, which is what I wanted. A float renderer cannot be chosen in the field definition options.

I would like to have the exact masses precalculated in my database for all my compounds (about 3000), for chemical analysis purposes, which is undoable with MarvinSketch. How is one meant to use the exactMass() chemical term? Or is there another way around this?

exactMass() is the right expression to use. I think the problem is that you created the chemical terms field as an integer field. If instead you create it as a decimal number field you will get the decimal places. Change the 'Type' property from integer to decimal number in the add chemical terms field dialog.

Tim

Thanks Tim, this gives me what I want. I had missed this because I never before have had to adjust the type of field when adding a chemical term.

Cheers

When using the favourites the field type is set correctly. When you enter it "free form" then you need to specify what field type to use.

Tim