Heavy atom type directly in IJC

User 2b2c2ee399

03-04-2012 11:08:15



I'll like to know if it is possible to compute the number of heavy atom directly from IJC ?

Indeed, so far the only solution that I found is using 

evaluate my.sdf -e "atomCount()-atomCount('1')" -o out

but is that possible to create a new chemical term in IJC using this kind of stuff ?



ChemAxon 2bdd02d1e5

03-04-2012 11:24:54

Hi, you can just add (without quotes) "atomCount() - atomCount('1')" as a new chemical terms field.

User 2b2c2ee399

03-04-2012 11:35:48

Easy :)

Thanks a lot