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biotite-dev
biotite

A comprehensive library for computational molecular biology

4.7M 944 136
project-gemmi
gemmi

macromolecular crystallography library and utilities

799K 348 57
PDBeurope
pdbeccdutils

A set of python tools to deal with PDB chemical components definitions for small molecules, taken from the wwPDB Chemical Component Dictionary, uses RDKit

198K 79 12
Electrostatics
mmcif-pdbx

Yet another version of PDBx/mmCIF Python implementation

63K 9 2
haddocking
pdb-tools

A dependency-free cross-platform swiss army knife for PDB files.

28K 451 121
abhishektiwari
hbat

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

23K 9 2
cxhernandez
ipymol

Control PyMOL sessions via IPython

17K 61 19
N283T
pyztraj

High-performance molecular dynamics trajectory analysis library in Zig

9K 0 0
N283T
zsasa

High-performance SASA (Solvent Accessible Surface Area) calculation in Zig with Python bindings

8K 0 0
MDAnalysis
mdahole2

An MDAKit implementing a Python interface for the HOLE program.

7K 9 3
elkins
synth-nmr

NMR spectroscopy calculations for protein structures

6K 1 0
a-r-j
graphein

Protein Graph Library

5K 1K 140
elkins
synth-pdb

Generate realistic PDB files with mixed secondary structures for testing, education and bioinformatics tool development

4K 1 0
a-r-j
cpdb-protein

Cython implementation of PDB -> DataFrame parsing

4K 34 1
luquelab
pycapsid

Python package to extract quasi-rigid domains in protein shells and other macromolecular complexes.

3K 10 1
PDBeurope
pdbecif

A lightweight pure python package for reading, writing and manipulating mmCIF files distributed by the wwPDB"

3K 38 4
cgoliver
rnaglib

Toolkit for structure-based deep learning on RNA.

3K 46 7
PDBeurope
pdbe-arpeggio

Arpeggio calculates interatomic contacts based on the rules defined in CREDO.

2K 126 23
PDBeurope
pdbe-mmcif-validator

Validate mmCIF/CIF files against the PDBx/mmCIF dictionary or any CIF dictionary

2K 10 3
jonathanking
sidechainnet

An all-atom protein structure dataset for machine learning.

2K 364 40
HFooladi
pdbrust

A Rust library for parsing PDB (Protein Data Bank) files

1K 18 2
Pranavkhade
py-packman

Python package built around protein structure and dynamics. OpenBabel-inspired objects.

1K 40 7
bradyajohnston
molecularnodes

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

1K 1K 121
Lucaslab-Berkeley
leopard-em

Location & Orientation of Particles found using Two-Dimensional Template Matching

1K 16 9
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