graphein

github.com/a-r-j/graphein
Active1.2Kupdated 1 month ago
Jupyter Notebook
MIT

Provides functionality for producing geometric representations of protein and RNA structures, and biological interaction networks.

Sourced from

  • Awesome Python Chemistry — github.com/a-r-j/graphein
  • GitHub — github.com/a-r-j/graphein

Related resources

DGL-LifeSci is a [DGL](https://www.dgl.ai/)-based package for various applications in life science with graph neural network.

Stale8092 years ago
Python
Apache-2.0

A Deep Learning Library for Compound and Protein Modeling DTI, Drug Property, PPI, DDI, Protein Function Prediction.

Stale1.2K2 years ago
Jupyter Notebook
BSD-3-Clause

OpenChem is a deep learning toolkit for Computational Chemistry with PyTorch backend.

Stale7542 years ago
Python
MIT

Scaling efficient, expressive, and general SE(3)-equivariant graph attention transformers for atomic systems and machine-learned interatomic potentials (MIT License, 2026)

Active1165 months ago
Python
MIT

Inflexa is an open-source, agentic orchestration platform for computational biology and translational medicine. It is designed to assist researchers in analyzing multi-omics, cheminformatics, and imaging data by reading published literature, designing multi-step analysis plans, and executing experiments with full reproducibility.

Active301 month ago
TypeScript
Apache-2.0

Graph neural network library for PyTorch enabling molecular modeling, materials discovery, protein interaction networks, and scientific knowledge graph learning (23.7k+ stars)

Active24.1K6 days ago
Python
MIT