Export Spotify playlists using the Web API. Analyze them in the Jupyter notebook.

Parsers and algorithms for computational chemistry logfiles

OFFICIAL: AnteChamber PYthon Parser interfacE

A geometric flow matching model for generative protein-ligand docking and affinity prediction. (ISMB 2025)

Python interface for RCSB.org API services

The Open Free Energy toolkit

Implementation of DiffDock: Diffusion Steps, Twists, and Turns for Molecular Docking

Official repository for the Boltz biomolecular interaction models

Chai-1, SOTA model for biomolecular structure prediction

GlycoShape Database, APIs and Tools.

Conformation clustering algorithm for glycans MD conformers for GlycoShape

Dataset and package for working with protein-protein interactions in 3D

the simple alchemistry library

MAGPIE