HaotianZhangAI4Science

ResGen

3D_Molecular_Generation

SurfGen

SurfGen: Learning on Topological Surface and Geometric Structure for 3D Molecular Generation

AI-Physics-DrugDiscovery

my own studied materials and scripts

SDEGen

Delete

Delete: Directly optimizing lead in protein pockets, including linker design, fragment elaboration, scaffold hopping and side-chain decoration

FragGen

This Code is for Fragment-wise 3D Structure-based Molecular Generation with Reliable Geometry

DiffFlexDock

AI-Docking-Evaluation

delete-protocol

When you face some problem in drug discovery, just delete

Geom_QSAR

Open-SBMG

This repository aims to provide samples from structure-based molecular generation models for quick review

awesome-pretrain-on-molecules

[IJCAI 2023 survey track]A curated list of resources for chemical pre-trained models

BAT.py

The Binding Affinity Tool (BAT.py) is a fully automated tool for absolute binding free energy calculations on protein-ligand systems, compatible with the AMBER and OpenMM simulation packages.

Causal-Delete

DALLE2-pytorch

Implementation of DALL-E 2, OpenAI's updated text-to-image synthesis neural network, in Pytorch

deepfrag

I really appreciate this work, providing an decent status of molecular generation work, everyone in this field could use it as a pedagogical tool.

Durain-3D-Pocket-aware-Molecular-Generation-Benchmark

eat_pytorch_in_20_days

Pytorch🍊🍉 is delicious, just eat it! 😋😋

ECloudGen

Flex_Generation

Geom3D

Geom3D: Geometric Modeling on 3D Structures, NeurIPS 2023

GNN-and-Modern-Drug-Discovery

The code example of the book "GNN and Modern Drug Discovery", written by the ancient Greek god overseeing GNNs.

HaotianZhangAI4Science.github.io

hoomd-examples

HOOMD-blue example scripts.

Meeko

Interfacing RDKit and AutoDock

MOMO-master

PrefixMol-Modified

The modified version of PrefixMol

RoseTTAFold-All-Atom

ShapeLinker

zhr-action-demo

浙江大学健康打卡自动打卡脚本 GitHub Action 例子，只需一步 Fork 即可使用，每天定时帮你自动打卡。