RAJARSHI GUHA

icon company Intel Corporation; Pennsylvania State University icon location Material science & chemistry

Results 2 comments of RAJARSHI GUHA

Converting loaded sdf files into networkx graph

Thanks Daniele for the clarifications. It turns out that converting SDF to Networkx graph could be done by writing your own scripts, but complications arise for large 3D molecules. On...

Target size (torch.Size([128, 12])) must be the same as input size (torch.Size([1, 12]))

Thanks a lot Mufeili. You pointed me towards the right direction. Added self-loop on the graphs before batching under the collate_molgraphs function in the code: "........... for i in range(len(smiles)):...