MicrobeRX

add-on to plotly which show molecule images on mouseover!

Modelling the Language of Life - Deep Learning Protein Sequences

User friendly and accurate binder design pipeline

AI-powered ab initio biomolecular dynamics simulation

SurfDock is a Surface-Informed Diffusion Generative Model for Reliable and Accurate Protein-ligand Complex Prediction

Contains the benchmarking experiments conducted for QligFEPv2

DiffLinker: Equivariant 3D-Conditional Diffusion Model for Molecular Linker Design

A simple tool to predict the general toxicity and calculate the synthesize accessibility (SA) score for small molecules.

Docking_py is a python library allowing a simplified use of the Smina, vina, qvina2 and qvinaw docking software. Docking_py can be easily automatize and scripted.

An open library to work with pharmacophores.

A Knowledge Graph of Common Chemical Names to their Molecular Definition

JSME Molecule Editor ipywidget for jupyter notebook

Interactive molecule viewer for 2D structures

Molecular mass calculations.

Official Repository for the Uni-Mol Series Methods

RESTful API which serves as backend for tyo-nu/MINE-app

Cloud-based molecular simulations for everyone

Official Python client for accessing ChEMBL API

Open source library to work with molecular systems

Open Babel is a chemical toolbox designed to speak the many languages of chemical data.

An open, extensible Python framework for GPU-accelerated alchemical free energy calculations.