Lagnajit (Lucky) Pattanaik

GeoMol. Python

chiral_gnn. Python

ts_gen. Generate 3D transition state geometries with GNNs

rmsd. Calculate Root-mean-square deviation (RMSD) of two molecules, using rotation, in xyz or pdb format

egnn-pytorch. Implementation of E(n)-Equivariant Graph Neural Networks, in Pytorch

conf_solv. Python