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alphafold

Open source code for AlphaFold.

amoeba_parameter

autobar

Free energy simulator with Tinker software packages

awesome-markdown

A collection of awesome markdown goodies (libraries, services, editors, tools, cheatsheets, etc.)

c-sgen

A PyTorch implementation of "Molecule Property Prediction based on Spatial Graph Embedding"

calc-ir-spectra-from-lammps

This code shows how to calculate an IR spectrum from a LAMMPS MD simulation.

chinese-independent-developer

👩🏿‍💻👨🏾‍💻👩🏼‍💻👨🏽‍💻👩🏻‍💻**独立开发者项目列表 -- 分享大家都在做什么

computtools

Tools for Computational Chemistry tasks

dockingutilities

Collections of light programs for molecular docking simulations

dockstream

DockStream: A Docking Wrapper to Enhance De Novo Molecular Design

forcebalance

Systematic force field optimization.

forcebalance-1.3.2

ForceBalance from Lee-Ping Wang, customized version for AMOEBA+ development based on v1.3.2

fragmenter

Fragment molecules for quantum mechanics torsion scans

freesolv

Experimental and calculated small molecule hydration free energies

gentrl

Generative Tensorial Reinforcement Learning (GENTRL) model

gimlet

Graph Inference on MoLEcular Topology

graphinvent

Graph neural networks for molecular design.

makeyourownneuralnetwork

Code for the Make Your Own Neural Network book

molcool

openbabel

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

opendata

The National Gallery of Art Open Data Program

openmm

OpenMM is a toolkit for molecular simulation using high performance GPU code.

physnet

Code for training PhysNet models

poltype-stable

Documentation

pyautofep

PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods

pytorch-mini-tutorials

Minimal tutorials for PyTorch

pytorchtutorial

PyTorch Tutorials from my YouTube channel

quantum_database

Developing a quantum database that can be used to parametrize AMOEBA+ polarizable force field

rtl8821cu

Realtek RTL8811CU/RTL8821CU USB Wi-Fi adapter driver for Linux

schnetpack

SchNetPack - Deep Neural Networks for Atomistic Systems