adding SineCoulombMatrix (3b677811) · Commits · 钟慕尧 / deepchem

deepchem/molnet/load_function/material_datasets/load_Pt_NO_surface_adsorbate_energy.py

+1 −3

Original line number	Diff line number	Diff line
		@@ -5,7 +5,6 @@ import numpy as np
		import os
		import deepchem as dc
		from deepchem.molnet.load_function.molnet_loader import TransformerGenerator, _MolnetLoader
		from deepchem.feat.material_featurizers.lcnn_featurizer import LCNNFeaturizer
		from deepchem.data import Dataset
		from typing import List, Optional, Tuple, Union

		@@ -51,8 +50,7 @@ class _PtAdsorptionLoader(_MolnetLoader):


		def load_Platinum_Adsorption(
		featurizer: Union[dc.feat.Featurizer, str] = LCNNFeaturizer(
		**PRIMITIVE_CELL_INF0),
		featurizer: Union[dc.feat.Featurizer, str] = dc.feat.SineCoulombMatrix(),
		splitter: Union[dc.splits.Splitter, str, None] = 'random',
		transformers: List[Union[TransformerGenerator, str]] = [],
		reload: bool = True,