WebGL protein viewer

Working with molecular structures in pandas DataFrames

Image-processing software for cryo-electron microscopy

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

macromolecular crystallography library and utilities

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

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

New Web Interface for ChEMBL @ EMBL-EBI

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

Object-Oriented Perl 5, Moose Library for Molecular Hacking

Analysis of non-covalent interactions in MD trajectories

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)

Predict scalar coupling in molecules

Molecular Visualization powered by Plotly

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

Predicting Protein – Ligand Interaction by using Deep Learning Models

A set of tools for the acquisition and analysis of biological data.

Molecular viewer [Work in progress]

Script to facilitate the making of horizontal scripts

UCSF Chimera extension to explore and analyze GaudiMM & GOLD solutions

Tools for exploration and analysis of biochemical data like genomics and proteins

Conversion of Protein Data Bank (PDB) structures for 3D printing

Collection scripts and workflows for data analysis on screening

Open source molecular dynamics analysis tools for GROMACS

Folder containing the analysis code in C++/Python in MARTINI or SDK

MSP - Molecular Structure Predictor

Responsive web app that returns possible structures isomers for an organic molecule.