Unverified Commit b804376c authored by Nathan Frey's avatar Nathan Frey Committed by GitHub
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Merge pull request #2326 from ncfrey/pdbbind-loader 

Converted PDBBind loader
parents f49416be 35a22e15

deepchem/molnet/__init__.py

+1 −1
Original line number Diff line number Diff line
@@ -13,7 +13,7 @@ from deepchem.molnet.load_function.lipo_datasets import load_lipo 
from deepchem.molnet.load_function.muv_datasets import load_muv

from deepchem.molnet.load_function.nci_datasets import load_nci

from deepchem.molnet.load_function.pcba_datasets import load_pcba

from deepchem.molnet.load_function.pdbbind_datasets import load_pdbbind_grid, load_pdbbind, load_pdbbind_from_dir

from deepchem.molnet.load_function.pdbbind_datasets import load_pdbbind

from deepchem.molnet.load_function.ppb_datasets import load_ppb

from deepchem.molnet.load_function.qm7_datasets import load_qm7

from deepchem.molnet.load_function.qm8_datasets import load_qm8

deepchem/molnet/load_function/pdbbind_datasets.py

+147 −440

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deepchem/molnet/run_benchmark.py

+2 −2
Original line number Diff line number Diff line
@@ -128,7 +128,7 @@ def run_benchmark(datasets, 
        'muv': deepchem.molnet.load_muv,

        'nci': deepchem.molnet.load_nci,

        'pcba': deepchem.molnet.load_pcba,

        'pdbbind': deepchem.molnet.load_pdbbind_grid,

        'pdbbind': deepchem.molnet.load_pdbbind,

        'ppb': deepchem.molnet.load_ppb,

        'qm7': deepchem.molnet.load_qm7,

        'qm8': deepchem.molnet.load_qm8,
@@ -279,7 +279,7 @@ def load_dataset(dataset, featurizer, split='random'): 
      'pcba_128': deepchem.molnet.load_pcba_128,

      'pcba_146': deepchem.molnet.load_pcba_146,

      'pcba_2475': deepchem.molnet.load_pcba_2475,

      'pdbbind': deepchem.molnet.load_pdbbind_grid,

      'pdbbind': deepchem.molnet.load_pdbbind,

      'ppb': deepchem.molnet.load_ppb,

      'qm7': deepchem.molnet.load_qm7,

      'qm8': deepchem.molnet.load_qm8,

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