removed reflections (they were not implemented) (6a086f13) · Commits · 钟慕尧 / deepchem

deepchem/feat/rdkit_grid_featurizer.py

+0 −6

Original line number	Original line	Diff line number	Diff line
	@@ -900,7 +900,6 @@ class RdkitGridFeaturizer(ComplexFeaturizer):

	def __init__(self,		def __init__(self,
	nb_rotations=0,		nb_rotations=0,
	nb_reflections=0,
	feature_types=None,		feature_types=None,
	ecfp_degree=2,		ecfp_degree=2,
	ecfp_power=3,		ecfp_power=3,
	@@ -987,7 +986,6 @@ class RdkitGridFeaturizer(ComplexFeaturizer):
	self.splif_power = splif_power		self.splif_power = splif_power

	self.nb_rotations = nb_rotations		self.nb_rotations = nb_rotations
	self.nb_reflections = nb_reflections

	self.ligand_only = ligand_only		self.ligand_only = ligand_only

	@@ -1390,10 +1388,6 @@ class RdkitGridFeaturizer(ComplexFeaturizer):
	for i in range(self.nb_rotations):		for i in range(self.nb_rotations):
	rotated_system = rotate_molecules([protein_xyz, ligand_xyz])		rotated_system = rotate_molecules([protein_xyz, ligand_xyz])
	transformed_systems[(i + 1, 0)] = rotated_system		transformed_systems[(i + 1, 0)] = rotated_system
	# FIXME: _reflect_molecule is not implemented
	# for j in range(self.nb_reflections):
	# reflected_system = self._reflect_molecule(rotated_system)
	# transformed_systems[(i + 1, j + 1)] = reflected_system

	features = {}		features = {}
	for system_id, (protein_xyz, ligand_xyz) in transformed_systems.items():		for system_id, (protein_xyz, ligand_xyz) in transformed_systems.items():