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

Working with molecular structures in pandas DataFrames

WebGL protein viewer

Image-processing software for cryo-electron microscopy

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

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

macromolecular crystallography library and utilities

Molecode presents molecules as code and enables LLMs to operate and reason on chemistry directly.

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

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

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"

Analysis of non-covalent interactions in MD trajectories

🥇Samsung AI Challenge 2021 1등 솔루션입니다🥇

Generates images from mmCIF/BCIF files

A cross-platform application for visualization of molecular databases.

Shape-based alignment of molecules using 3D point-based representation