Protein Data Bank Python Packages

rcsb-api

Python interface for RCSB.org API services

hbat

HBAT 2: A Python Package to analyse Hydrogen Bonds and Other Non-covalent Interactions in Macromolecular Structures

diff-biophys

Differentiable biophysical modeling in JAX (SAXS, NMR, CD), with Jupyter Notebook examples.

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..

pypdb

A Python API for the RCSB Protein Data Bank (PDB)

graphein

Protein Graph Library

molecularnodes

Toolbox for molecular animations in Blender, powered by Geometry Nodes.

mmcif-gen

This application is designed to create mmcif files from facilities data.

pdbminebuilder

Build a Mine-schema database from PDB data. Load PDBj structural biology data into PostgreSQL with RDKit chemical search support.

pdb-objects

Object-oriented processing of PDB files in Python

mmtfpyspark

Methods for the parallel and distributed analysis and mining of the Protein Data Bank using MMTF and Apache Spark.