one ligand vs multiple poses #7
Description
Hi,
Is it possible to calculate the strain energy of multiple poses of the same ligand w/o having to recalculate every time the minimal energy?
ex: If I'm using DiffBindfr and it generates 40 poses per ligand, It would calculate once the minimal energy and substract the energy of the 40 poses. This would save an infinite amount of time not having to generate 40x all the conformers and their minimization.
Currently, it would not be practical to use the strain-energy evaluation to sort those poses.
Best