PyPI · crates.io
biotite-dev/biotite
A comprehensive library for computational molecular biology
BSD-3-Clause27. Aug. 2026 · Metriken 2.10.0
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#structural-biology
Alle Repositories im öffentlichen Register, die dieses Tag tragen — aus ihren GitHub-Topics oder den von ihren Paket-Registries veröffentlichten Schlagwörtern. Die Gesundheit wird nach derselben versionierten Methodik gemessen wie im übrigen Register.
35 Einträge
PyPI
bradyajohnston/molecularnodes
Toolbox for molecular animations in Blender, powered by Geometry Nodes.
GPL-3.015. Juli 2026 · Metriken 2.10.0
PyPI · npm
project-gemmi/gemmi
macromolecular crystallography library and utilities
MPL-2.017. Juli 2026 · Metriken 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..
MIT15. Juli 2026 · Metriken 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-2.017. Juli 2026 · Metriken 2.10.0
PyPI · npm
N283T/zsasa
High-performance SASA (Solvent Accessible Surface Area) calculation in Zig with Python bindings
MIT28. Juli 2026 · Metriken 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..
MIT17. Juli 2026 · Metriken 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
MIT2. Aug. 2026 · Metriken 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-2.015. Juli 2026 · Metriken 2.10.0
PyPI
Electrostatics/mmcif_pdbx
Yet another version of PDBx/mmCIF Python implementation
CC0-1.015. Juli 2026 · Metriken 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.
MIT17. Juli 2026 · Metriken 2.10.0
PyPI
elkins-lab/diff-biophys
Differentiable biophysical modeling in JAX (SAXS, NMR, CD), with Jupyter Notebook examples.
MIT17. Juli 2026 · Metriken 2.10.0
PyPI
deeprank/deeprank2
An open-source deep learning framework for data mining of protein-protein interfaces or single-residue variants.
Apache-2.017. Juli 2026 · Metriken 2.10.0
PyPI
elkins-lab/synth-nmr
NMR spectroscopy calculations for protein structures. Jupyter Notebook tutorials are available to visualize the concepts.
MIT17. Juli 2026 · Metriken 2.10.0
crates.io
haddocking/haddock-restraints
Generate restraints to be used in HADDOCK
MIT17. Juli 2026 · Metriken 2.10.0
—
BIoJulia/BIoStructures.jl
A Julia package to read, write and manipulate macromolecular structures
Eigene Lizenz17. Juli 2026 · Metriken 2.10.0
PyPI · crates.io
hfooladi/pdbrust
A Rust library for parsing PDB (Protein Data Bank) files
MIT15. Juli 2026 · Metriken 2.10.0
PyPI
PDBeurope/rellig
Identifies relevant ligands in the PDB
Apache-2.015. Juli 2026 · Metriken 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.
MIT17. Juli 2026 · Metriken 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.
MIT17. Juli 2026 · Metriken 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.
Keine Lizenz15. Juli 2026 · Metriken 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.
Keine Lizenz17. Juli 2026 · Metriken 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.
MIT15. Juli 2026 · Metriken 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.
MIT15. Juli 2026 · Metriken 2.10.0
PyPI
pdbeurope/investigations
This application is designed to create mmcif files from facilities data.
Keine Lizenz15. Juli 2026 · Metriken 2.10.0
PyPI
PDBEurope/mmcif-gen
This application is designed to create mmcif files from facilities data.
Keine Lizenz17. Juli 2026 · Metriken 2.10.0
PyPI
AkhilTeja2209/Proteinspy
Python library and a CLI tool to analyze protein sample files
MIT15. Juli 2026 · Metriken 2.10.0
PyPI
tmsincomb/proteinmpnn
Code for the ProteinMPNN paper
MIT15. Juli 2026 · Metriken 2.10.0
PyPI
PDBeurope/pdbecif
A lightweight pure python package for reading, writing and manipulating mmCIF files distributed by the wwPDB"
Apache-2.017. Juli 2026 · Metriken 2.10.0
PyPI
a-r-j/cpdb
Cython implementation of PDB -> DataFrame parsing
MIT15. Juli 2026 · Metriken 2.10.0