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

Codes for our paper "Programming Biomolecular Interactions with All-Atom Generative Model"

EquiBind: geometric deep learning for fast predictions of the 3D structure in which a small molecule binds to a protein

A comprehensive library for computational molecular biology

Library for computing dynamic non-covalent contact networks in proteins throughout MD Simulation

MoleculeKit: Your favorite molecule manipulation kit

Official Github for "PharmacoNet: deep learning-guided pharmacophore modeling for ultra-large-scale virtual screening" (Chemical Science)

Molsystem provides a general class for handling molecular and periodic systems

A pocket volume analyzer for use in protein modeling.

Predicting protein-ligand binding sites using deep convolutional neural network

This package contains deep learning models and related scripts for RoseTTAFold

An open library to work with pharmacophores.

A Euclidean diffusion model for structure-based drug design.

🏗️ Statistical models for biomolecular dynamics 🏗️

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

Calculation of interatomic interactions in molecular structures

Parameter/topology editor and molecular simulator

A batteries-included toolkit for the GPU-accelerated OpenMM molecular simulation engine.

Toward High-Accuracy Open-Source Biomolecular Structure Prediction.

PyRod - Tracing water molecules in molecular dynamics simulations