Stars
Reaction Data and Molecular Conformers (RDMC) is a package dealing with reactions, molecules, conformers, majorly in 3D.
Implementation of Torsional Diffusion for Molecular Conformer Generation (NeurIPS 2022)
A wrapper to run xtb inside Gaussian.
Implementing PaiNN in Pytorch Geometric
Practical Cheminformatics Tutorials
A Python software package for saddle point optimization and minimization of atomic systems.
blondegeek / e3nn
Forked from e3nn/e3nnA modular framework for neural networks with Euclidean symmetry