wxx07

transpharmer-repo

Meeko

Interfacing RDKit and AutoDock

viamd

Visual Interactive Analysis of Molecular Dynamics

misato-dataset

LocalRetro

Retrosynthesis prediction for organic molecules with LocalRetro

website

AGE animation official website URL release page（AGE动漫官网网址发布页）

MolScore

An automated scoring function to facilitate and standardize the evaluation of goal-directed generative models for de novo molecular design

tmap

A very fast visualization library for large, high-dimensional data sets.

syntheseus

Package for Retrosynthetic Planning

PaRoutes

Home of the PaRoutes framework for benchmarking multi-step retrosynthesis predictions.

Graphormer

Graphormer is a general-purpose deep learning backbone for molecular modeling.

foldseek

Foldseek enables fast and sensitive comparisons of large structure sets.

papers-for-molecular-design-using-DL

List of Molecular and Material design using Generative AI and Deep Learning

Uni-GBSA

An automatic workflow to perform MM/GB(PB)SA calculations from force field building, and structure optimization to free energy calculation.

ChatGPT-Next-Web

A cross-platform ChatGPT/Gemini UI (Web / PWA / Linux / Win / MacOS). 一键拥有你自己的跨平台 ChatGPT/Gemini 应用。

retro_star

Retro*: Learning Retrosynthetic Planning with Neural Guided A* Search

autogrow4

AutoGrow4 is an open-source program for semi-automated computer-aided drug discovery. It uses a genetic algorithm to evolve predicted ligands on demand and so is not limited to a virtual library of pre-enumerated compounds. AutoGrow4 is a useful tool for generating entirely novel drug-like molecules and for optimizing preexisting ligands.

Uni-Dock

Uni-Dock: a GPU-accelerated molecular docking program

DockStream

DockStream: A Docking Wrapper to Enhance De Novo Molecular Design

ReinventCommunity

reinforced-genetic-algorithm

Structure-based Drug Design; Reinforcement Learning and Genetic Algorithm

mol_opt

Reinvent

openmm

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

deepmd-kit

A deep learning package for many-body potential energy representation and molecular dynamics

Seq-Stack-Reaction

gnina

A deep learning framework for molecular docking

synthesis-dags

Code for our paper "Barking up the right tree: an approach to search over molecule synthesis DAGs"

ligdream

Novel molecules from a reference shape!

molecule_generator

Code for "Multi-Objective De Novo Drug Design with Conditional Graph Generative Model" (https://arxiv.org/abs/1801.07299)