Commit 1b3ae1ca authored by leswing's avatar leswing
Browse files

Increase Blacklist Size

parent 287b457a
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+6 −2
Original line number Diff line number Diff line
@@ -78,8 +78,12 @@ def featurize_pdbbind(data_dir=None, feat="grid", subset="core"):
  if feat == "grid":
    featurizer = dc.feat.GridFeaturizer(
        voxel_width=16.0, feature_types="voxel_combined",
        voxel_feature_types=["ecfp", "splif", "hbond", "pi_stack", "cation_pi",
        "salt_bridge"], ecfp_power=9, splif_power=9,
        # TODO(rbharath, enf, leswing): Figure out why pi_stack and cation_pi
        # reduce validation performance
        # voxel_feature_types=["ecfp", "splif", "hbond", "pi_stack", "cation_pi",
        # "salt_bridge"], ecfp_power=9, splif_power=9,
        voxel_feature_types=["ecfp", "splif", "hbond", "salt_bridge"],
        ecfp_power=9, splif_power=9,
        parallel=True, flatten=True)
  elif feat == "coord":
    neighbor_cutoff = 4