Working with molecular structures in pandas DataFrames

WebGL protein viewer

Image-processing software for cryo-electron microscopy

Protein-protein, protein-peptide and protein-DNA docking framework based on the GSO algorithm

A Python library which allows construction and manipulation of complex molecules, as well as automatic molecular design and the creation of molecular databases.

P2Rank: Protein-ligand binding site prediction tool based on machine learning. Stand-alone command line program / Java library for predicting ligand binding pockets from protein structure.

macromolecular crystallography library and utilities

A data set of 20 million calculated off-equilibrium conformations for organic molecules

SIRIUS is a software for discovering a landscape of de-novo identification of metabolites using tandem mass spectrometry. This repository contains the code of the SIRIUS Software (GUI and CLI)

Official implementation of pre-training via denoising for TorchMD-NET

Pytorch implementation of the paper "Automatic Chemical Design Using a Data-Driven Continuous Representation of Molecules"

🥇Samsung AI Challenge 2021 1등 솔루션입니다🥇

Analysis of non-covalent interactions in MD trajectories

Web Interface for ChEMBL @ EMBL-EBI

The architector python package - for 3D metal complex design. C22085

A cross-platform application for visualization of molecular databases.

A collection of molecular optimisers and property calculators for use with stk.

React wrapper for ngl

A lightweight, 3D molecular viewer for JavaScript and PureScript applications.

Script to facilitate the making of horizontal scripts