Pinned Repositories
chiral_gnn
conf_solv
egnn-pytorch
Implementation of E(n)-Equivariant Graph Neural Networks, in Pytorch
GeoMol
intro2UnixandSGE
resource for unix and SGE beginners
learn134k
molssi_best_practices
RMG-database
The database of chemical parameters used with Reaction Mechanism Generator
rmsd
Calculate Root-mean-square deviation (RMSD) of two molecules, using rotation, in xyz or pdb format
ts_gen
Generate 3D transition state geometries with GNNs
PattanaikL's Repositories
PattanaikL/GeoMol
PattanaikL/chiral_gnn
PattanaikL/ts_gen
Generate 3D transition state geometries with GNNs
PattanaikL/rmsd
Calculate Root-mean-square deviation (RMSD) of two molecules, using rotation, in xyz or pdb format
PattanaikL/conf_solv
PattanaikL/egnn-pytorch
Implementation of E(n)-Equivariant Graph Neural Networks, in Pytorch
PattanaikL/intro2UnixandSGE
resource for unix and SGE beginners
PattanaikL/learn134k
PattanaikL/molssi_best_practices
PattanaikL/RMG-database
The database of chemical parameters used with Reaction Mechanism Generator
PattanaikL/RMG-Py
Python version of the amazing Reaction Mechanism Generator (RMG).