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Mdanalysis Python Packages

Python packages with the GitHub topic mdanalysis. Sorted by relevance, with stars and monthly downloads.
mdanalysis
mdanalysis

MDAnalysis is a Python library to analyze molecular dynamics simulations.

463K 2K 832
chemosim-lab
prolif

Interaction Fingerprints for protein-ligand complexes and more

146K 495 99
MDAnalysis
mdahole2

An MDAKit implementing a Python interface for the HOLE program.

8K 9 3
mdanalysis
mdanalysistests

MDAnalysis is a Python library to analyze molecular dynamics simulations.

6K 2K 832
MDAnalysis
mdacli

Command line interface for MDAnalysis

4K 23 8
maicos-devel
maicos

Analyse molecular dynamics simulations of interfacial and confined systems.

3K 13 6
MDAnalysis
mdanalysisdata

Access to data for workshops and extended tests of MDAnalysis.

3K 19 4
becksteinlab
imdclient

Streaming analysis from running MD simulations.

1K 12 3
MDAnalysis
membrane-curvature

MDAnalysis tool to calculate membrane curvature.

1K 35 9
jxxcr
mdkits

kits for md or dft

1K 3 0
becksteinlab
basicrta

A package to extract binding kinetics from molecular dynamics simulations

503 1 2
Becksteinlab
propkatraj

pKa estimates for proteins using an ensemble approach

440 30 6
turneradam
wetmetal

Trajectory analytics for adsorption at the metal-electrolyte interface

393 0 0
Marcello-Sega
pytim

Python Tool for Interfacial Molecules Analysis

378 95 38
MDAnalysis
rotamerconvolvemd

Analysis of molecular dynamics trajectories or conformational ensembles in terms of spin-label distances as probed in double electron-electron resonance (DEER) experiments.

367 7 4
jxxcr
mdtool

kits for cp2k and abinit

301 3 0
MDAnalysis
pmda

Parallel algorithms for MDAnalysis

208 31 23
bbye98
mdhelper

A batteries-included toolkit of analysis modules and helper functions

151 8 0
usuaero
machupx-web

Fast and accurate aerodynamic modeling using general numerical lifting-line theory.

85 130 22
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