PyPI
BradyAJohnston/MolecularNodes
Toolbox for molecular animations in Blender, powered by Geometry Nodes.
GPL-3.08 sept 2026 · métricas 2.10.0
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#structural-biology
Todos los repositorios del registro público que llevan esta etiqueta, procedente de sus topics de GitHub o de las palabras clave que publican sus registros de paquetes. La salud se mide con la misma metodología versionada que el resto del registro.
36 registros
PyPI · crates.io
biotite-dev/biotite
A comprehensive library for computational molecular biology
BSD-3-Clause27 ago 2026 · métricas 2.10.0
PyPI · npm
project-gemmi/gemmi
macromolecular crystallography library and utilities
MPL-2.09 sept 2026 · métricas 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
MIT16 sept 2026 · métricas 2.10.0
PyPI · npm
N283T/zsasa
High-performance SASA (Solvent Accessible Surface Area) calculation in Zig with Python bindings
MIT14 sept 2026 · métricas 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-2.010 sept 2026 · métricas 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..
MIT9 sept 2026 · métricas 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-2.08 sept 2026 · métricas 2.10.0
PyPI
elkins-lab/diff-biophys
Differentiable biophysical modeling in JAX (SAXS, NMR, CD), with Jupyter Notebook examples.
MIT9 sept 2026 · métricas 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.
MIT9 sept 2026 · métricas 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.
Sin licencia8 sept 2026 · métricas 2.10.0
PyPI
PDBeurope/rellig
Identifies relevant ligands in the PDB
Apache-2.08 sept 2026 · métricas 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.
MIT9 sept 2026 · métricas 2.10.0
crates.io
haddocking/haddock-restraints
Generate restraints to be used in HADDOCK
MIT9 sept 2026 · métricas 2.10.0
—
BioJulia/BioStructures.jl
A Julia package to read, write and manipulate macromolecular structures
Licencia propia10 sept 2026 · métricas 2.10.0
PyPI
elkins-lab/synth-nmr
NMR spectroscopy calculations for protein structures. Jupyter Notebook tutorials are available to visualize the concepts.
MIT9 sept 2026 · métricas 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.
MIT9 sept 2026 · métricas 2.10.0
PyPI
Electrostatics/mmcif_pdbx
Yet another version of PDBx/mmCIF Python implementation
CC0-1.08 sept 2026 · métricas 2.10.0
PyPI
AkhilTeja2209/Proteinspy
Python library and a CLI tool to analyze protein sample files
MIT8 sept 2026 · métricas 2.10.0
crates.io · PyPI
HFooladi/pdbrust
A Rust library for parsing PDB (Protein Data Bank) files
MIT8 sept 2026 · métricas 2.10.0
npm
vv137/molterm
A terminal-based molecular structure viewer
MIT18 oct 2026 · métricas 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.
Sin licencia9 sept 2026 · métricas 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.
MIT8 sept 2026 · métricas 2.10.0
PyPI · crates.io · npm
miguelcsx/molframe
:dna: A batteries-included structural bioinformatics engine
MIT10 oct 2026 · métricas 2.10.0
PyPI · crates.io · npm
miguelcsx/molgfx
🎨 A semantic GPU-native molecular graphics engine
MIT15 oct 2026 · métricas 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.
MIT8 sept 2026 · métricas 2.10.0
PyPI
LaurentRDC/crystals
Data structures, algorithms, and parsing for crystallography
GPL-3.08 sept 2026 · métricas 2.10.0
PyPI
PDBeurope/mmcif-gen
This application is designed to create mmcif files from facilities data.
Sin licencia10 sept 2026 · métricas 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.
MIT10 sept 2026 · métricas 2.10.0
PyPI
a-r-j/CPDB
Cython implementation of PDB -> DataFrame parsing
MIT8 sept 2026 · métricas 2.10.0