igashov/DiffLinker: v1.0

Official implementation of DiffLinker, an Equivariant 3D-conditional Diffusion Model for Molecular Linker Design. Given a set of disconnected fragments in 3D, DiffLinker places missing atoms in between and designs a molecule incorporating all the initial fragments. Our method can link an arbitrary number of fragments, requires no information on the attachment atoms and linker size, and can be conditioned on the protein pockets.