An open library for the analysis of molecular dynamics trajectories

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

📐 Symmetry-corrected RMSD in Python

Preforms De novo protein design using machine learning and PyRosetta to generate a novel protein structure

register 3D point clouds using rotation, translation, and scale transformations.

header-only C++ library for registering 3D point clouds using rotation, translation, and scale transformations

VMD plugin to calculate and visualize clusters of conformations for a trajectory

Python script that receives a molecular dynamics or Monte Carlo trajectory and performs agglomerative clustering to classify similar structures.

PCA and normal mode analysis of proteins

Molecular Crystal Simulation Library (mcse) is an open-source Python package for manipulating and analyzing molecular crystal structures

Tool to calculate the root mean square deviation between molecular structures

利用xvg生成的csv文件进行画图的脚本

aligns arbitrarily ordered isomers

Command line recipes for the working chemoinformatician

A protein fragments picker

MODE-TASK plugin for PyMOL

Calculate and apply the optimal transformation matrix that minimizes the RMSD (root mean squared deviation) between two paired sets of points.

Pairwise structural comparison of .xyz, a fork of aRMSD to work without PyInstaller in Linux. Note the project «aRMSD-minimalWindowsSupport», too.

VMD plugin for rmsd calculation and fitting of molecular structures

📐 Implementation of the c-RMSD and d-RMSD algorithms