wen1234defeng

chemprop_transfer

This package provides tools for transfer learning with chemprop

coronavirus_data

gmx

molecular dynamics simulation and analysis. 分子动力学模拟和分析。

protocolGromacs

Automatic gromacs protocol from preparation to production with ligand parametrization through

screening_protocol

Screening protocol with AUTODOCK-GPU

diff-amp

AutoDock-GPU-Pipeline

This pipeline facilitates setting up ligand docking against a protein using AutoDock-GPU. It streamlines the process of docking a ligand library onto a protein structure, leveraging the enhanced performance of AutoDock-GPU for faster results.

wen1234defeng/chemprop_transfer

This package provides tools for transfer learning with chemprop

wen1234defeng/coronavirus_data

wen1234defeng/protocolGromacs

Automatic gromacs protocol from preparation to production with ligand parametrization through