HaotianZhangAI4Science

CBGBench

Official code repository of CBGBench: Fill in the Blank of Protein-Molecule Complex Binding Graph

AI-Docking-Evaluation

AI-Physics-DrugDiscovery

my own studied materials and scripts

Delete

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

DiffFlexDock

FragGen

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

infinite-physical-monkey

Do Deep Learning Methods Really Perform Better in Binding Pose Generation

ResGen

3D_Molecular_Generation

SDEGen

SurfGen

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

HaotianZhangAI4Science/ResGen

3D_Molecular_Generation

HaotianZhangAI4Science/SurfGen

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

HaotianZhangAI4Science/AI-Physics-DrugDiscovery

my own studied materials and scripts

HaotianZhangAI4Science/Delete

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

HaotianZhangAI4Science/SDEGen

HaotianZhangAI4Science/FragGen

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

HaotianZhangAI4Science/DiffFlexDock

HaotianZhangAI4Science/AI-Docking-Evaluation

HaotianZhangAI4Science/delete-protocol

When you face some problem in drug discovery, just delete

HaotianZhangAI4Science/Geom_QSAR

HaotianZhangAI4Science/Open-SBMG

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

HaotianZhangAI4Science/awesome-pretrain-on-molecules

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

HaotianZhangAI4Science/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.

HaotianZhangAI4Science/Causal-Delete

HaotianZhangAI4Science/DALLE2-pytorch

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

HaotianZhangAI4Science/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.

HaotianZhangAI4Science/Durain-3D-Pocket-aware-Molecular-Generation-Benchmark

HaotianZhangAI4Science/eat_pytorch_in_20_days

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

HaotianZhangAI4Science/ECloudGen

HaotianZhangAI4Science/Flex_Generation

HaotianZhangAI4Science/Geom3D

Geom3D: Geometric Modeling on 3D Structures, NeurIPS 2023

HaotianZhangAI4Science/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/HaotianZhangAI4Science.github.io

HaotianZhangAI4Science/hoomd-examples

HOOMD-blue example scripts.

HaotianZhangAI4Science/Meeko

Interfacing RDKit and AutoDock

HaotianZhangAI4Science/MOMO-master

HaotianZhangAI4Science/PrefixMol-Modified

The modified version of PrefixMol

HaotianZhangAI4Science/RoseTTAFold-All-Atom

HaotianZhangAI4Science/ShapeLinker

HaotianZhangAI4Science/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。