PyPI · crates.io
biotite-dev/biotite
A comprehensive library for computational molecular biology
BSD-3-ClauseAug 27, 2026 · metrics 2.10.0
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#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.
35 records
PyPI
bradyajohnston/molecularnodes
Toolbox for molecular animations in Blender, powered by Geometry Nodes.
GPL-3.0Jul 15, 2026 · metrics 2.10.0
PyPI · npm
project-gemmi/gemmi
macromolecular crystallography library and utilities
MPL-2.0Jul 17, 2026 · metrics 2.10.0
PyPI
elkins/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..
MITJul 15, 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-2.0Jul 17, 2026 · metrics 2.10.0
PyPI · npm
N283T/zsasa
High-performance SASA (Solvent Accessible Surface Area) calculation in Zig with Python bindings
MITJul 28, 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..
MITJul 17, 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
MITAug 2, 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-2.0Jul 15, 2026 · metrics 2.10.0
PyPI
Electrostatics/mmcif_pdbx
Yet another version of PDBx/mmCIF Python implementation
CC0-1.0Jul 15, 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.
MITJul 17, 2026 · metrics 2.10.0
PyPI
elkins-lab/diff-biophys
Differentiable biophysical modeling in JAX (SAXS, NMR, CD), with Jupyter Notebook examples.
MITJul 17, 2026 · metrics 2.10.0
PyPI
deeprank/deeprank2
An open-source deep learning framework for data mining of protein-protein interfaces or single-residue variants.
Apache-2.0Jul 17, 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.
MITJul 17, 2026 · metrics 2.10.0
crates.io
haddocking/haddock-restraints
Generate restraints to be used in HADDOCK
MITJul 17, 2026 · metrics 2.10.0
—
BIoJulia/BIoStructures.jl
A Julia package to read, write and manipulate macromolecular structures
Custom licenseJul 17, 2026 · metrics 2.10.0
PyPI · crates.io
hfooladi/pdbrust
A Rust library for parsing PDB (Protein Data Bank) files
MITJul 15, 2026 · metrics 2.10.0
PyPI
PDBeurope/rellig
Identifies relevant ligands in the PDB
Apache-2.0Jul 15, 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.
MITJul 17, 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.
MITJul 17, 2026 · metrics 2.10.0
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 licenseJul 15, 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 licenseJul 17, 2026 · metrics 2.10.0
PyPI
mooreneural/proteintensor
AI-native tensor format (.ptt) for protein-structure ML. Convert a structure or sequence once; load backbone, MSA, ESM embeddings, sparse pair features, and ligands with zero parsing. Feeds AlphaFold/Boltz (Boltz-2 verified). Zarr-backed, lossless, PyTorch/JAX-ready, streams from S3/GCS.
MITJul 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.
MITJul 15, 2026 · metrics 2.10.0
PyPI
pdbeurope/investigations
This application is designed to create mmcif files from facilities data.
No licenseJul 15, 2026 · metrics 2.10.0
PyPI
PDBEurope/mmcif-gen
This application is designed to create mmcif files from facilities data.
No licenseJul 17, 2026 · metrics 2.10.0
PyPI
AkhilTeja2209/Proteinspy
Python library and a CLI tool to analyze protein sample files
MITJul 15, 2026 · metrics 2.10.0
PyPI
tmsincomb/proteinmpnn
Code for the ProteinMPNN paper
MITJul 15, 2026 · metrics 2.10.0
PyPI
PDBeurope/pdbecif
A lightweight pure python package for reading, writing and manipulating mmCIF files distributed by the wwPDB"
Apache-2.0Jul 17, 2026 · metrics 2.10.0
PyPI
a-r-j/cpdb
Cython implementation of PDB -> DataFrame parsing
MITJul 15, 2026 · metrics 2.10.0