diff --git a/deepchem/dock/pose_scoring.py b/deepchem/dock/pose_scoring.py index ce8ae09c51..25f32a3f81 100644 --- a/deepchem/dock/pose_scoring.py +++ b/deepchem/dock/pose_scoring.py @@ -34,12 +34,8 @@ def __init__(self, model, feat="grid"): if feat == "grid": self.featurizer = RdkitGridFeaturizer( voxel_width=16.0, - feature_types="voxel_combined", - # TODO(rbharath, enf): Figure out why pi_stack is slow and cation_pi - # causes segfaults. - #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"], + feature_types=["ecfp", "splif", "hbond", "pi_stack", "cation_pi", + "salt_bridge"], ecfp_power=9, splif_power=9, parallel=True, diff --git a/examples/pdbbind/pdbbind_datasets.py b/examples/pdbbind/pdbbind_datasets.py index eaaf552b17..236ecc05fc 100644 --- a/examples/pdbbind/pdbbind_datasets.py +++ b/examples/pdbbind/pdbbind_datasets.py @@ -71,12 +71,8 @@ def featurize_pdbbind(data_dir=None, feat="grid", subset="core"): if feat == "grid": featurizer = dc.feat.RdkitGridFeaturizer( voxel_width=16.0, - feature_types="voxel_combined", - # 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"], + feature_types=["ecfp", "splif", "hbond", "pi_stack", "cation_pi", + "salt_bridge"], ecfp_power=9, splif_power=9, parallel=True,