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

P2Rank: Protein-ligand binding site prediction from protein structure based on machine learning.

macromolecular crystallography library and utilities

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

Learning Universal Representations of Intermolecular Interactions with ATOMICA

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)

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

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"

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

Analysis of non-covalent interactions in MD trajectories

🥇Samsung AI Challenge 2021 1등 솔루션입니다🥇

Web Interface for ChEMBL @ EMBL-EBI

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.