Wang-Lin-boop

Schrodinger-Script

Some scripts to run Schrödinger jobs on HPC or localhost.

AutoMD

Easy to get started with molecular dynamics simulation.

GetPDB

Download pdb/protein structures using Uniprot id; This script will download related PDB files, extract chains(Optional), remove duplicates(Optional, maybe lost some conformation changed structures) and save as "UniprotID-PDBID-ModelID-ChainID.pdb/cif".

GeminiMol

Incorporation of conformational space profile into molecular representation learning, and its application to drug discovery, including virtual screening, target identification, and QSAR.

AlphaFoldDB_Processing

This script can clean up the disordered region in the AlphaFold DB structures to adapt it to the molecular docking, extract the sequence of the disordered region to make it available for sequence motif searching.

PPI-Miner

A Motif-Based PPI Searching Pipeline for PPI Mining and Protein Design

Biodb-Search

A user-friendly biomedical database integration interface.

CADD_Visual_Inspection_Training

Training data for visual inspection after structure-based virtual screening.

HPC_Monitor

Automatic monitoring of HPC information and Send warning information by E-mail.

DeepSA

GLAM

Code for "An adaptive graph learning method for automated molecular interactions and properties predictions".

mol_opt

Mutation_ddG_dataset

alphafold

Open source code for AlphaFold.

RFDesign

Protein hallucination and inpainting with RoseTTAFold

Wang-Lin-boop

My GitHub profile.

WangLin

Github Pages template for academic personal websites, forked from mmistakes/minimal-mistakes