Top 3 biomolecule open source projects

MDToolbox: A MATLAB/Octave toolbox for statistical analysis of molecular dynamics trajectories

Implementation of Geometric Vector Perceptron, a simple circuit for 3d rotation equivariance for learning over large biomolecules, in Pytorch. Idea proposed and accepted at ICLR 2021

MDToolbox.jl: A Julia package for molecular dynamics trajectories analysis and modeling of biomolecules