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