geraseva

Hi. I tried to train MaSIF-site and got the following. It is still training, but slowly. 2021-11-10 14:06:26.243439: W tensorflow/core/common_runtime/colocation_graph.cc:983] Failed to place the graph without changing the devices of...

remove pad atoms when converting matrices to moleculs

I am trying to make a custom potential that needs not only backbone coordinates, but also a sequence matrix. Now I am using LigandMPNN inside my potential, but it is...

Add relative paths to model files so that inference.py can be run from different directories. And move model files to model folder.

Is it possible to perform optimization fixing some ligand atoms (like combining optimization and inpaint protocols)?

When running optimize.py and inpaint.py, I got the following error: ``` RuntimeError: indices should be either on cpu or on the same device as the indexed tensor (cpu) ``` I...