ecvgit
ecvgit
Is the DRMSD computed on all the backbone atoms (N, C-alpha and C') or just on C-alpha? Is the same methodology used in the DRMSD computation from third party servers...
I think the drmsd computation in the function calc_avg_drmsd_over_minibatch is wrong. https://github.com/OpenProtein/openprotein/blob/e4e2e0c8597f1f113b7074d0e6b223f8d019138e/util.py#L267 Here actual_coords_list[idx] is a tensor of size [seq_len, 9]. The 9 coordinates are the x,y,z corresponding to C',...
Could you please add a license to this repositiory? Preferably an MIT or BSD License?
Hi, I am trying to reproduce the results of this paper in Pytorch. Was wondering if you completed the implementation? If yes, I would appreciate if you can update the...
Is it possible to get the CSVs of Moleculenet data splits? I know it is possible to get it through the API, but for some reason dc.molnet.load_muv(splitter='random') takes a long...