Column calculations

User e05b1833aa

30-09-2008 07:25:28


Is it possible to do column calculations, for example calculate a column -log(Kd) from another column with Kd values, or say calculating a compound's flexibility index from (# Rotatable Bonds)/(# bonds) * 10.

Thanks for keeping up the good work!

ChemAxon fa971619eb

30-09-2008 07:36:01

Not currently, but this is a much requested feature and we are in the process of implementing it.

The second of your examples can in fact be done using a chemical terms expression:

rotatableBondCount() / bondCount() * 10


User e05b1833aa

30-09-2008 07:52:43

Much appreciated, thanks!

User e05b1833aa

30-04-2010 09:00:32


I don't know how far you have proceeded with this feature, but it would be desirable if column calculations would not be limited to within table but could be done accross tables. As an example for calculation of ligand efficiency one would need a Kd  or IC50 value from a table with assay data, and the number of heavy atoms from the structure table.




ChemAxon fa971619eb

03-05-2010 07:45:34

Yes, we plan to be able to perform calculatations in a flexible manner that allows things like this to be performed.


ChemAxon 60ee1f1328

04-05-2010 08:02:46


Please see pages:

We think they will provide a possible way for you to implement your calculated columns...Please comment if you want any assistance in modifying the tables/triggers to get desired result,