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Search results for python rmsd

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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

Superpose3d ⭐ 26

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

Clusttraj ⭐ 16

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

Mode Task ⭐ 10

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

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