formatting (4be29504) · Commits · 钟慕尧 / deepchem

deepchem/feat/complex_featurizers/rdkit_grid_featurizer.py

+14 −11

Original line number	Diff line number	Diff line
		@@ -237,16 +237,17 @@ class RdkitGridFeaturizer(ComplexFeaturizer):
		self._vectorize(
		hash_ecfp_pair,
		feature_dict=splif_dict,
		channel_power=self.splif_power) for splif_dict in featurize_splif(
		(prot_xyz, prot_rdk), (lig_xyz, lig_rdk), self.cutoffs[
		'splif_contact_bins'], distances, self.ecfp_degree)
		channel_power=self.splif_power)
		for splif_dict in featurize_splif((prot_xyz, prot_rdk), (
		lig_xyz, lig_rdk
		), self.cutoffs['splif_contact_bins'], distances, self.ecfp_degree)
		]
		if feature_name == 'hbond_count':
		return [
		self._vectorize(
		hash_ecfp_pair, feature_list=hbond_list, channel_power=0)
		for hbond_list in compute_hydrogen_bonds(
		(prot_xyz, prot_rdk), (lig_xyz, lig_rdk), distances, self.cutoffs[
		for hbond_list in compute_hydrogen_bonds((prot_xyz, prot_rdk), (
		lig_xyz, lig_rdk), distances, self.cutoffs[
		'hbond_dist_bins'], self.cutoffs['hbond_angle_cutoffs'])
		]
		if feature_name == 'ecfp':
		@@ -273,9 +274,10 @@ class RdkitGridFeaturizer(ComplexFeaturizer):
		convert_atom_pair_to_voxel,
		hash_ecfp_pair, (prot_xyz, lig_xyz),
		feature_dict=splif_dict,
		channel_power=self.splif_power) for splif_dict in featurize_splif(
		(prot_xyz, prot_rdk), (lig_xyz, lig_rdk), self.cutoffs[
		'splif_contact_bins'], distances, self.ecfp_degree)
		channel_power=self.splif_power)
		for splif_dict in featurize_splif((prot_xyz, prot_rdk), (
		lig_xyz, lig_rdk
		), self.cutoffs['splif_contact_bins'], distances, self.ecfp_degree)
		]
		if feature_name == 'sybyl':
		return [
		@@ -327,8 +329,9 @@ class RdkitGridFeaturizer(ComplexFeaturizer):
		convert_atom_pair_to_voxel,
		None, (prot_xyz, lig_xyz),
		feature_list=hbond_list,
		channel_power=0) for hbond_list in compute_hydrogen_bonds(
		(prot_xyz, prot_rdk), (lig_xyz, lig_rdk), distances, self.cutoffs[
		channel_power=0)
		for hbond_list in compute_hydrogen_bonds((prot_xyz, prot_rdk), (
		lig_xyz, lig_rdk), distances, self.cutoffs[
		'hbond_dist_bins'], self.cutoffs['hbond_angle_cutoffs'])
		]
		if feature_name == 'pi_stack':

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