PyPI
BradyAJohnston/MolecularNodes
Toolbox for molecular animations in Blender, powered by Geometry Nodes.
GPL-3.0Sep 8, 2026 · metrics 2.10.0
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Catalogue tag
#structural-biology
Every repository in the public record carrying this tag — from its GitHub topics or the keywords its package registries publish. Health is measured under the same versioned methodology as the rest of the record.
36 records
PyPI · crates.io
biotite-dev/biotite
A comprehensive library for computational molecular biology
BSD-3-ClauseAug 27, 2026 · metrics 2.10.0
PyPI · npm
project-gemmi/gemmi
macromolecular crystallography library and utilities
MPL-2.0Sep 9, 2026 · metrics 2.10.0
PyPI
abhishektiwari/hbat
HBAT 2: A Python Package to analyse Hydrogen Bonds and Other Non-covalent Interactions in Macromolecular Structures https://hbat-web.abhishek-tiwari.com
MITSep 16, 2026 · metrics 2.10.0
PyPI · npm
N283T/zsasa
High-performance SASA (Solvent Accessible Surface Area) calculation in Zig with Python bindings
MITSep 14, 2026 · metrics 2.10.0
PyPI
PDBeurope/PDBe-MCP-Servers
PDBe MCP Servers integrate Protein Data Bank Europe resources with LLMs via Model Context Protocol. Provides seamless access to protein structure data through API tools and graph database schema assistance for intelligent Cypher query generation, bridging structural biology and AI research.
Apache-2.0Sep 10, 2026 · metrics 2.10.0
PyPI
elkins-lab/synth-pdb
Generate realistic PDB files with mixed secondary structures for testing, education and bioinformatics tool development. Jupyter Notebook tutorials are available to visualize the concepts..
MITSep 9, 2026 · metrics 2.10.0
PyPI
PDBeurope/ccdutils
A set of python tools to deal with PDB chemical components definitions for small molecules, taken from the wwPDB Chemical Component Dictionary, uses RDKit
Apache-2.0Sep 8, 2026 · metrics 2.10.0
PyPI
elkins-lab/diff-biophys
Differentiable biophysical modeling in JAX (SAXS, NMR, CD), with Jupyter Notebook examples.
MITSep 9, 2026 · metrics 2.10.0
PyPI
elkins-lab/synth-saxs
A lightweight Python library for simulating Small-Angle X-ray Scattering (SAXS) profiles from protein coordinates, with Jupyter Notebook examples.
MITSep 9, 2026 · metrics 2.10.0
PyPI · npm
PDBeurope/mmcif-validator
Real-time VSCode extension and standalone Python script for validating mmCIF/CIF files against the PDBx/mmCIF dictionary or any CIF dictionary.
No licenseSep 8, 2026 · metrics 2.10.0
PyPI
PDBeurope/rellig
Identifies relevant ligands in the PDB
Apache-2.0Sep 8, 2026 · metrics 2.10.0
PyPI
elkins-lab/resonance-flow
JAX-native differentiable protein folding framework integrating experimental NMR constraints (RDCs) and biophysical "self-correction." Several Jupyter Notebooks visualize the concepts.
MITSep 9, 2026 · metrics 2.10.0
crates.io
haddocking/haddock-restraints
Generate restraints to be used in HADDOCK
MITSep 9, 2026 · metrics 2.10.0
—
BioJulia/BioStructures.jl
A Julia package to read, write and manipulate macromolecular structures
Custom licenseSep 10, 2026 · metrics 2.10.0
PyPI
elkins-lab/synth-nmr
NMR spectroscopy calculations for protein structures. Jupyter Notebook tutorials are available to visualize the concepts.
MITSep 9, 2026 · metrics 2.10.0
PyPI
elkins-lab/diff-ensemble
Differentiable VAE framework for predicting protein structural ensembles (IDPs) consistent with SAXS and NMR data. Built on JAX/Flax.
MITSep 9, 2026 · metrics 2.10.0
PyPI
Electrostatics/mmcif_pdbx
Yet another version of PDBx/mmCIF Python implementation
CC0-1.0Sep 8, 2026 · metrics 2.10.0
PyPI
AkhilTeja2209/Proteinspy
Python library and a CLI tool to analyze protein sample files
MITSep 8, 2026 · metrics 2.10.0
crates.io · PyPI
HFooladi/pdbrust
A Rust library for parsing PDB (Protein Data Bank) files
MITSep 8, 2026 · metrics 2.10.0
npm
vv137/molterm
A terminal-based molecular structure viewer
MITOct 18, 2026 · metrics 2.10.0
PyPI
elkins-lab/synth-cryo-em
Generate realistic synthetic 3D Cryo-EM densities from structural models for testing algorithms and training ML models.
No licenseSep 9, 2026 · metrics 2.10.0
PyPI
mooreneural/ProteinTensor
AI-native tensor format (.ptt) for structural biology ML. Convert a protein/nucleic-acid/ligand structure or sequence once; load backbone, MSA, ESM embeddings, sparse pair features, and ligand pockets with zero parsing. Feeds Boltz-2 (verified), AlphaFold 3, Chai-1, Nesso. Zarr-backed, PyTorch/JAX, streams from S3/GCS.
MITSep 8, 2026 · metrics 2.10.0
PyPI · crates.io · npm
miguelcsx/molframe
:dna: A batteries-included structural bioinformatics engine
MITOct 10, 2026 · metrics 2.10.0
PyPI · crates.io · npm
miguelcsx/molgfx
🎨 A semantic GPU-native molecular graphics engine
MITOct 15, 2026 · metrics 2.10.0
PyPI · npm
N283T/pdb-mine-builder
Build a Mine-schema database from PDB data. Load PDBj structural biology data into PostgreSQL with RDKit chemical search support.
MITSep 8, 2026 · metrics 2.10.0
PyPI
LaurentRDC/crystals
Data structures, algorithms, and parsing for crystallography
GPL-3.0Sep 8, 2026 · metrics 2.10.0
PyPI
PDBeurope/mmcif-gen
This application is designed to create mmcif files from facilities data.
No licenseSep 10, 2026 · metrics 2.10.0
crates.io
caltechmsc/dreid-pack
A high-performance, pure Rust library for full-atom protein side-chain packing using the DREIDING force field, Goldstein+Split DEE, and tree-decomposition DP—with native protein–ligand and protein–nucleic acid interface support.
MITSep 10, 2026 · metrics 2.10.0
PyPI
a-r-j/CPDB
Cython implementation of PDB -> DataFrame parsing
MITSep 8, 2026 · metrics 2.10.0