Molecules Generated with Radical Electrons #16
Description
Hi,
I was using Difflinker to link two fragments and all the generated molecules appear to have radical electrons despite the original fragments not having any. Could you please explain my mistake?
I have attached the original fragments alongside the generated molecules.
I am using the below line without any pocket/protein.
python -W ignore generate.py --fragments <YOUR_PATH> --model models/geom_difflinker.ckpt --linker_size models/geom_size_gnn.ckpt
Thanks