Open-source foundation of the user-sponsored PyMOL molecular visualization system.

Scientific application list in all clusters and their users guides

🏆 A ranked list of awesome Jupyter Notebook, Hub and Lab projects (extensions, kernels, tools). Updated weekly.

Archaeopteryx.js is a software tool for the visualization and analysis of highly annotated phylogenetic trees.

Open-ended, programmable version of the open-source and open-hardware portable GaudiLabs USB-powered PocketPCR device with associated PC-side controller program to operate through a USB serial port.

NeurIPS 2024 Dataset and Benchmark Submission "AsEP: Benchmarking Deep Learning Methods for Antibody-specific Epitope Prediction"

genes and genomes at your fingertips

Deep learning framework for protein sequence design from a backbone scaffold that can leverage the molecular context including non-protein entities.

Python package for the analysis of natural and modified peptides using a set of modules to study their sequences

A deep learning-based tool to identify splice variants

Protein Structure Analysis

PDB2PQR - determining titration states, adding missing atoms, and assigning charges/radii to biomolecules.

Pipeline for protein-protein interaction prediction

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

Python interface for RCSB.org API services

A curated list of Python packages related to chemistry

MDAnalysis is a Python library to analyze molecular dynamics simulations.

IPython notebooks with demo code intended as a companion to the book "Data-Driven Science and Engineering: Machine Learning, Dynamical Systems, and Control" by J. Nathan Kutz and Steven L. Brunton

The official sources for the RDKit library

Physics Informed Deep Learning: Data-driven Solutions and Discovery of Nonlinear Partial Differential Equations

The Data Engineering Cookbook

Tensorflow singularity container

Awesome papers related to generative molecular modeling and design.

Predict the structure of immune receptor proteins

Implementation of Alpha Fold 3 from the paper: "Accurate structure prediction of biomolecular interactions with AlphaFold3" in PyTorch

Open source code for AlphaFold 2.

The fastai deep learning library