Cryo-EM and X-ray crystallography ligands represented as 3D voxel grids for training deep learning models

<p>Ligand datasets used to train and evaluate the models studied in&nbsp;<em>"Ligand Identification using Deep Learning</em><em>"</em> by Karolczak, J.&nbsp;<em>et al.</em></p> <p>The blobs_full.tar.gz and cryoem_blobs.zip files contain compressed 3D numpy arrays (*.npz) of all the ligand blobs extracted from X-ray and cryo-EM PDB deposits prior to quality filtering. The npz file names correspond to the PDB ID, chain, residue number, and ligand name of the extracted blob. The cmb_data.csv file contains the tabular data used to train the CheckMyBlob model. The X-ray data were later divided into training and testing subsets according to the xray_train.csv and xray_holdout.csv files, respectively. The ligand_mapping.csv file contains the mapping from ligand IDs to ligand group names. Finally, the cryoem_qscores.csv file contains Q-scores that were used to filter cryo-EM ligands.</p>