entity-protein

A Molecular Topography MultiToolkit designed to simplify and streamline the detection, analysis, and characterization of protein pockets, cavities, channels, and binding sites.

AutoDock Vina

Identification of Protein-Ligand Binding Sites using dipolar EPR data

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

Molsystem provides a general class for handling molecular and periodic systems

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

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

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

Reduce - tool for adding and correcting hydrogens in PDB files

MoleculeKit: Your favorite molecule manipulation kit

Jupyter Dock is a set of Jupyter Notebooks for performing molecular docking protocols interactively, as well as visualizing, converting file formats and analyzing the results.

A comprehensive library for computational molecular biology

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

A pocket volume analyzer for use in protein modeling.

Predicting protein-ligand binding sites using deep convolutional neural network

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

🏗️ Statistical models for biomolecular dynamics 🏗️

fpocket is a very fast open source protein pocket detection algorithm based on Voronoi tessellation. The platform is suited for the scientific community willing to develop new scoring functions and extract pocket descriptors on a large scale level. fpocket is distributed as free open source software.

An open library to work with pharmacophores.