djh992/tinyIFD_Mpro

The xgboost classification models used for tinyIFD outputs, for SARS-CoV-2 based on docking to 5R84.

Each folder contains a model with its metadata:

rstring.txt: Residue code string
SMILES.txt: SMILES string
RMSD2.5_rate.txt: How many snapshots are within 2.5 Angstrom to the ground truth in the MD simulations. Ground truth is the crystal structure from the target protein.