maithra Lv 1
Are there LUA functions that can be used in a recipe in order to load and manipulate the ligands found by Load Library Compound?
I uploaded my ligand in 2204 (Cache challenge) to the Compound Library panel. After done, I was manually loading the 25 compounds one by one and ran Wiggle Shake Wigggggle on each so as to find which one is performing best. It was time consuming, and boring. I would like LUA functions as:
integer currentLimit=current.LibraryCompoundLimit(string name)
name is the Name in the Compound Library screen. It is assumed that Status=Done for this name. Otherwise, the function returns error (No Library test is done with this "name").
This would return the number of library compounds on the popup Load Library Compounds screen. currentLimit is: 25 (or whatever the max number is)>=currentLimit>=0.
current.LoadLibraryCompound(string name, integer nextNumber)
name is the Name in the Compound Library screen. It is assumed that Status=Done for this name. Otherwise, the function returns error (No Library test is done with this "name").
It is assumed that currentLimit>=nextNumber>=1. Otherwise, the function returns error (Compound number is out of limit).
This would do what Accept Compound does in the Load Library Compound screen. It would use the nextNumber that is between currentLimit and 1.
It is assumed that Load Library Compound is always returning the found compounds in the same order.
