What is the best way to run small molecule protein interactions in Osprey? I followed through the examples of preparing the pdb converting to an omol and creating a ccsx. I was then able to run kstar on my protein/ small molecules of interest.
I wanted to also try bbkstar. I noticed that the osprey module tends to use SimpleConfSpace as inputs to functions whereas osprey.ccs uses ConfSpace. Is there a way to convert back between these formats?
I also did not see any functions that could create a EnergyCalculator in osprey.ccs.
Any help would be greatly appreciated. I could not find any examples of small non-peptide ligands with bbkstar.
What is the best way to run small molecule protein interactions in Osprey? I followed through the examples of preparing the pdb converting to an omol and creating a ccsx. I was then able to run kstar on my protein/ small molecules of interest.
I wanted to also try bbkstar. I noticed that the osprey module tends to use SimpleConfSpace as inputs to functions whereas osprey.ccs uses ConfSpace. Is there a way to convert back between these formats?
I also did not see any functions that could create a EnergyCalculator in osprey.ccs.
Any help would be greatly appreciated. I could not find any examples of small non-peptide ligands with bbkstar.