aligns arbitrarily ordered isomers

利用xvg生成的csv文件进行画图的脚本

Python web app that compare, calculate and plot the mathematical differences between 2 sets of atomic coordinates

Calculates the per-residue atomic distance between two proteins

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

A program that compares a protein structure prediction to a solved structure and evaluates the prediction's accuracy using RMSD.

Superimpose a set of protein structures and report a RSMD matrix, in CSV and Mega-compatible formats, using Pymol as a module

Project for analysis of protein structures in .pdb file format. It calculates some structure parameters and can compare two structures by calculating the RMSD.

batchwise Kabsch test with Jimmy Charnley's calculate_rmsd (https://github.com/charnley/rmsd) on multiple CPUs

Clustering based on RMSD

RMSD and B Factor Analysis

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

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

📐 Symmetry-corrected RMSD in Python

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

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

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

An open library for the analysis of molecular dynamics trajectories