Harryyang21's Stars
Wang-Lin-boop/GeminiMol
Incorporation of conformational space profile into molecular representation learning, and its application to drug discovery, including virtual screening, target identification, and QSAR.
Wang-Lin-boop/AutoMD
Easy to get started with molecular dynamics simulation.
Wang-Lin-boop/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".
lizongquan01/TEFDTA
Harryyang21/GeminiMol
Incorporation of molecular conformational space shape similarity during training of molecular representation models and its application to virtual screening, target identification, and QSAR.