PENSA - a collection of python methods for exploratory analysis and comparison of biomolecular conformational ensembles.

Database of Interacting Protein Structures (DIPS)

Fragment-based Molecular Expansion

PyTorch implementation of EDN

Atomic Data Processing

ATOM3D: tasks on molecules in three dimensions

Geometric Vector Perceptrons --- a rotation-equivariant GNN for learning from biomolecular structure

EDN-specific adaptation of E3NN