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652

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41

MDAnalysis is a Python library to analyze molecular dynamics simulations.

python science mdanalysis molecular-dynamics trajectory-analysis molecular-simulation computational-chemistry molecular-dynamics-simulation

Created 2015-04-04

7,101 commits to develop branch, last one 17 hours ago

ProLIF chemosim-lab

71

372

apache-2.0

15

Interaction Fingerprints for protein-ligand complexes and more

rdkit docking mdanalysis drug-design drug-discovery cheminformatics molecular-dynamics

Created 2020-01-08

185 commits to master branch, last one 27 days ago

Jupyter_Dock AngelRuizMoreno

67

259

mit

12

Jupyter Dock is a set of Jupyter Notebooks for performing molecular docking protocols interactively, as well as visualizing, converting file formats and analyzing the results.

rdkit ledock protein py3dmol autodock openbabel mdanalysis drug-design autodock-vina drug-discovery cheminformatics drug-repurposing jupyter-notebook molecular-docking protein-structure computational-biology

Created 2021-09-10

29 commits to main branch, last one 2 years ago

MachUpX usuaero

15

95

mit

14

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

mdanalysis aerodynamics flight-mechanics lifting-line-theory

Created 2019-07-10

614 commits to master branch, last one 6 months ago

pytim Marcello-Sega

34

79

gpl-3.0

8

a python package for the interfacial analysis of molecular simulations

namd sasa charmm lammps mdtraj openmm python gromacs interfaces mdanalysis simulations data-analysis willard-chandler interfacial-atoms molecular-dynamics scientific-computing molecular-simulations

Created 2017-02-23

555 commits to master branch, last one 2 months ago

ai2-kit chenggroup

11

48

mit

3

A toolkit featured artificial intelligence × ab initio for computational chemistry research.

hpc cp2k lasp vasp slurm deepmd lammps workflow chemistry mdanalysis

Created 2023-01-31

716 commits to main branch, last one 8 days ago