Non-property calculation

I was wondering if it was possible to do a calculation based on a property in an SDF file.

ie: i have an sdf with energy scores and i wanted to divide those by the mass or atom count.

something like evaluate -e "XXX/atomCount()"

where XXX = the column in my SDF file with the energy scores

 

Thanks

Yes, it's possible. For example if the SDF field is called "energy" then this expression will calculate the value you want:

evaluate -e 'field("energy")/atomCount()' input.sdf

See also: http://www.chemaxon.com/marvin/help/chemicalterms/EvaluatorFunctions.html#fielddesc