tiejundong

FlexPose

FlexPose, a framework for AI-based flexible modeling of protein-ligand binding pose.

grab-pubmed-info

A personal script for grabbing information from pubmed, scholarscope and sci-hub.

DeepCGSA

a-sample-script-of-rosetta-docking

DongTiejun

Geometry-Deep-Learning-for-Drug-Discovery

Geometry Deep Learning for Drug Discovery and Life Science

Gradient-Free-Optimizers

Simple and reliable optimization with local, global, population-based and sequential techniques in numerical discrete search spaces.

Mol-Instructions

Mol-Instructions is a Large-Scale Biomolecules Instruction Dataset for Large Language Models.

pyMD_cuda

Uni-GBSA

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