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alphafold

Open source code for AlphaFold.

automoldesigner

The official open-source repository for AutoMolDesigner, an easy-to-use Python application dedicated to automated molecular design.

awsomecadd

好的CADD教程，资源总结

bfee2

binding free energy estimator 2

deepmd-kit

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

deeppocket

Ligand Binding Site detection using Deep Learning

deeppurpose

A Deep Learning Toolkit for DTI, Drug Property, PPI, DDI, Protein Function Prediction (Bioinformatics)

dsdp

Deep Site and Docking Pose (DSDP) is a blind docking strategy accelerated by GPUs, developed by Gao Group. For the site prediction part, several modifications are introduced to PUResNet program. The pose sampling part is similar as AutoDock Vina combined with a number of modifications.

dynamicbind

repo for DynamicBind: Predicting ligand-specific protein-ligand complex structure with a deep equivariant generative model

gmx_mmpbsa

gmx_MMPBSA is a new tool aid to perform end-state free energy calculations based on AMBER's MMPBSA.py with GROMACS files.

newbinggogo-magicurl-java

NewBingGoGo java实现的魔法链接服务。

opemm_tutorial

openmm

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

packmol

Packmol

pyautofep

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

pyrmd

AI-powered Virtual Screening

rdkit

The official sources for the RDKit library

remd-temperature-generator

Temperature generator for Replica Exchange MD simulations

rosettafold

This package contains deep learning models and related scripts for RoseTTAFold

rosettafold-all-atom

tactics_protein_analysis

tdc

Therapeutics Data Commons: Machine Learning Datasets for Therapeutics

uni-gbsa

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

watvina

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