WebGL accelerated JavaScript molecular graphics library

Deep Reinforcement Learning for de-novo Drug Design

🚂 Python API for Emma's Markov Model Algorithms 🚂

A deep learning framework for molecular docking

Graph-based molecule modeling toolkit for cheminformatics

MoleculeKit: Your favorite molecule manipulation kit

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

Atoms In Molecules Neural Network Potential

🧬 An R package for visualizing molecular data in 3D

Modeling molecular ensembles with scalable data structures and parallel computing

Graph Inference on MoLEcular Topology

DENOPTIM is a software package for de novo design and virtual screening of functional molecules of any kind.

Modern and fast molecular analysis and modeling library for C++ and Python

Swarm-CG: Automatic Parametrization of Bonded Terms in MARTINI-based Coarse-Grained Models of Simple to Complex Molecules via Fuzzy Self-Tuning Particle Swarm Optimization

Q6 Repository -- EVB, FEP and LIE simulator.

A cross-platform application for visualization of molecular databases.

A python toolkit for analysing membrane protein-lipid interactions.

OpenSAFT provides a framework for the development and use of the Statistical Associating Fluid Theory (SAFT) family of equations.

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

Molecular force field parametrization tool

Program that implements assembling and disassembling of microtubules

Content for policy/instructional pages of the Living Journal of Computational Molecular Science (LiveCoMS)

An analysis package utilizing histograms to calculate accurate vapor and liquid coexistence densities, saturated vapor pressure, and compressibility factor from a Gibbs ensemble Monte Carlo trajectory for unary vapor--liquid equilibria near the critical point.

Real time monitoring and visualization of Amber MD simulations

GraSeq: Graph and Sequence Fusion Learning for Molecular Property Prediction. In CIKM 2020.

[Inactive]A simple chemical structure graph modeling, drawing and analysis toolkit