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Data for Training and Inference

This folder contains data used during training and inference.

Model configuration files in /configurations expect the data files to be in this directory. You can either copy them directly here or use symlinks.

You can download the data here: http://durrantlab.com/apps/deepfrag/files/

Overview:

  • moad.h5 (7 GB): processed MOAD data loaded by data_util.FragmentDataset
  • rdk10_moad (384 MB): RDK-10 fingerprints for MOAD data loaded by data_util.FingerprintDataset (generated with scripts/make_fingerprints.py)