Deeprank-GNN

Deeprank-GNN copied to clipboard

OSError: [Errno msms] is not installed see : 'http://mgltools.scripps.edu/downloads#msms'

1

Hi ? I install mgltools, if any additional commands that need to be configured？

zhenpingli

In some sense, knowing all coordinates `(x_i, y_i, z_i)` of an `N` residue protein generates an `N x N` distance matrix. Then there are `N^2` distance relations known between all...

b2jia

Sorry if I've missed something here, but I haven't found a way to use a custom target for regression that isn't one of the canned values (fnat, irmsd, lrmsd). I've...

erikedlund