An open library for the analysis of molecular dynamics trajectories
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Mar 31, 2026 - Python
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pdb
Here are 182 public repositories matching this topic...
Protein-Ligand Interaction Profiler - Analyze and visualize non-covalent protein-ligand interactions in PDB files according to 📝 Schake, Bolz, et al. (2025), https://doi.org/10.1093/nar/gkaf361
docker bioinformatics pdb protein-structure singularity python-bindings scientific-computing openbabel plip
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Oct 30, 2025 - Python
Calculate Root-mean-square deviation (RMSD) of two molecules, using rotation, in xyz or pdb format
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Mar 16, 2026 - Python
A dependency-free cross-platform swiss army knife for PDB files.
python bioinformatics structural-biology pdb protein structural-bioinformatics utrecht-university rcsb
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Feb 3, 2026 - Python
Toolbox for molecular animations in Blender, powered by Geometry Nodes.
blender proteins structural-biology pdb molecular-structures protein-data-bank protein-structure visualisation molecule molecular-dynamics molecular-graphics protein biochemistry molecular mmcif blender-addon 3d-visualization molecular-modeling sciart protein-visualization
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Mar 28, 2026 - Python
Working with molecular structures in pandas DataFrames
bioinformatics pdb molecular-structures pandas-dataframe protein-structure molecule computational-biology drug-discovery molecules mol2 pdb-files
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Aug 1, 2024 - Python
ChatDBG - AI-assisted debugging. Uses AI to answer 'why'
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Jan 29, 2026 - Python
A Python API for the RCSB Protein Data Bank (PDB)
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Mar 30, 2026 - Python
pdb++, a drop-in replacement for pdb (the Python debugger)
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Apr 15, 2024 - Python
Protein Secondary Structure predictor using Convolutional Neural Networks
machine-learning deep-learning pdb chain protein-structure keras cnn structure-prediction protein-prediction cullpdb
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Dec 9, 2025 - Python
Calculation of interatomic interactions in molecular structures
python bioinformatics structural-biology pdb protein-structure computational-biology mmcif protein-analysis interatomic-interactions molecular-interactions
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Sep 3, 2024 - Python
Streamlit Component for creating Speck molecular structures within Streamlit Web app.
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Dec 17, 2025 - Python
The repository pymolschortucts contains the a collection of shortcuts that are loaded on startup of PyMOL. These shortcuts enable websearches from within PyMOL as well as many other convienent functions that make work in PyMOL more productive..
pdb scripting pymol-plugin startup-script molecular-graphics pymol aliases pml shortcuts structural-bioinformatics protein-structure-analysis molecular-artwork pymol-python agile-pymol biomolecular-artwork figure-making image-making efficient-programming agile-programming ergonomic-keyword-use
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Sep 19, 2025 - Python
// PROJECT PAUSED FOR NOW (lack of capacity) // Protein cavity identification and automatic subpocket decomposition
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Jul 23, 2023 - Python
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