Non-property calculation

User 2225b9a678

30-01-2014 18:53:18

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



ChemAxon e08c317633

31-01-2014 09:15:58

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: