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molvoxel

Easy-to-Use Molecular Voxelization Tool

openpose

OpenPose: Real-time multi-person keypoint detection library for body, face, hands, and foot estimation

openstm

A Scanning Tunneling Microscope Project

pharmaconet

Official Github for "PharmacoNet: Accelerating Large-Scale Virtual Screening by Deep Pharmacophore Modeling" (NeurIPS 2023 Workshop)

pmdm

pocketflow

an autoregressive flow model incorporated with chemical acknowledge for generating drug-like molecules inside protein pockets

pointsite

PointSite: a point cloud segmentation tool for identification of protein ligand binding atoms

polygon

POLYGON VAE For de novo Polypharmacology

progen

Official release of the ProGen models

proteinmpnn

Code for the ProteinMPNN paper

prottrans

ProtTrans is providing state of the art pretrained language models for proteins. ProtTrans was trained on thousands of GPUs from Summit and hundreds of Google TPUs using Transformers Models.

rfdiffusion

Code for running RFdiffusion

scoliovis

🦴 Automated Cobb Angle Measurement on Anterior-Posterior Spine X-Rays using Multi-Instance Keypoint Detection with Keypoint RCNN Thesis Package

single-gpu-passthrough-amd-gpu

This is a guide for passing an AMD/NVIDIA GPU to a Windows 10 Guest VM on Linux

skycaiji

蓝天采集器是一款免费的数据采集发布爬虫软件，采用php+mysql开发，可部署在云服务器，几乎能采集所有类型的网页，无缝对接各类CMS建站程序，免登录实时发布数据，全自动无需人工干预！是大数据、云时代网站数据自动化采集的最佳云端爬虫软件

targetdiff

The official implementation of 3D Equivariant Diffusion for Target-Aware Molecule Generation and Affinity Prediction (ICLR 2023)

ts

Thompson Sampling

uni-dock

Uni-Dock: a GPU-accelerated molecular docking program

uni-gbsa

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

uni-mol

Official Repository for the Uni-Mol Series Methods

vina-gpu-2.0

Vina-GPU 2.0 accelerates AutoDock Vina and its related commonly derived docking methods, such as QuickVina 2 and QuickVina-W with GPUs.

vina-gpu-2.1

Vina-GPU 2.1, an improved docking toolkit for faster speed and higher accuracy on the virtual screening

vina-splitter.py

watvina

implicit or explicit water model based docking with Autodock vina engine. supporting pharmacophore /position constrained docking

zinc_downloader

Zinc Database Downloader & Merger