Datasets for: 3DRISM Solvation for Accurate and Large-Scale Protein Hydration Prediction and Mechanistic Interpretation

Folders containing data relevent to the paper: "3DRISM Solvation for Accurate and Large-Scale Protein Hydration Prediction and Mechanistic Interpretation". Folders contain the relevant PDB files from the train, test, and query datasets. fixed_pdbs contains the pre-cleaned pdbfiles. rism_results contain the cleaned pdb, the pdb with water placed by SuperWater, and the pdb file with water placed by 3DRISM, the 3DRISM files contain water aboove a density threshold of 1.5. Here, the density value at the water position is stored in the 'occupancy' column of the pdb file. These positions will undergo the processing and placement step described in the manuscript. rmsd_results contain the files with the resulting data from the placement processing step. super_results constains the results from water placement using SuperWater code is available at the following github link: https://github.com/EPISOLrelease/Protein_Hydration code for 3DRISM is available: https://github.com/EPISOLrelease/EPIPY, and https://github.com/EPISOLrelease/EPISOL