Path |
Digest |
Size |
deepchem/__init__.py |
sha256=bbMaP2ZD8C9yqeNgB_iyK69ZNwpClfJijx_tf02ffGw
|
369 |
deepchem/data/__init__.py |
sha256=EKqWGYKOFzEo5x3XBvhuqaXEHC2OF19rnu0hS5myk9o
|
1337 |
deepchem/data/data_loader.py |
sha256=xxMpyI2Y_9eKeFBscrS-CZdlVMQbT8jsgf3EHMOqLSc
|
84152 |
deepchem/data/datasets.py |
sha256=wVee0ldNBk5-y2xC9ZdHIyOQengbSdN-1YWiRUW9eaM
|
118030 |
deepchem/data/pytorch_datasets.py |
sha256=RsfE3n8CUxH2182u91LSphPnE_vjxGXa8qm4B7ez4so
|
7525 |
deepchem/data/supports.py |
sha256=si1u7eDLhi5D5zY49dpqSSpc9jz8z1sVLLhT0mz3z-Y
|
12606 |
deepchem/dock/__init__.py |
sha256=rAPznemgOgMwCAWONmkuNrA10KmTxyWYLSCk3b8wjpQ
|
297 |
deepchem/dock/binding_pocket.py |
sha256=IAl6v4_KF58is70zFl74c8k7pIcvMaRI3YpSY1A5BOI
|
4910 |
deepchem/dock/docking.py |
sha256=Nia0tsjTs7tQNqRnGO7bXwqgeFMtnkgmoHAEdy0kOw4
|
6105 |
deepchem/dock/pose_generation.py |
sha256=f-gHCXhjl7BeLi_yKtq1HcFUWRNjUUrEmtL65zCy-Tk
|
20319 |
deepchem/dock/pose_scoring.py |
sha256=owG52ITrF7hD5dXfFWFM56mBZ2CcuL_OF7jmOhCwv6c
|
6917 |
deepchem/feat/__init__.py |
sha256=WRBb3a3D0MRZPDJufmMCZJ6QEWXVAfKN_Ix7nH7aPUY
|
4941 |
deepchem/feat/atomic_conformation.py |
sha256=Rf5ZUdij1sKjT0Q5dj-q5mmGKN7EIaomd8QFyHpiGR4
|
7335 |
deepchem/feat/base_classes.py |
sha256=0J7WNgsFhh473JVU1Gav74CXojz71U_6kXvviTiLFgs
|
19472 |
deepchem/feat/bert_tokenizer.py |
sha256=3ktcTZ512aNggRwczfEGFYlB34qd-E4FpPfe90QNMzg
|
1906 |
deepchem/feat/binding_pocket_features.py |
sha256=mgkfRRY1JMGa58UZ0jz5Krfp-utFrn23OuUM9Vr1ZpU
|
4368 |
deepchem/feat/bio_seq_featurizer.py |
sha256=tHtiDRjNIrkB4kNZTzCbhTRHUI3FQdRs00nZoTwT6Go
|
8090 |
deepchem/feat/dft_data.py |
sha256=NmEaptK6yzHt9oPToJiR6lPFK6_dpoyCAOG2tC-tPws
|
11755 |
deepchem/feat/graph_data.py |
sha256=j4vqtubanGBbh9c3ekBw1E4XwnbXSjG6ekWhlBuhtxc
|
22111 |
deepchem/feat/graph_features.py |
sha256=DHz44VHA15zE_fnuG3MkbGI-PUIevi11DqU3XXl1OUY
|
38890 |
deepchem/feat/huggingface_featurizer.py |
sha256=6UHrbGDAFSg_btucK1ULPCTW28duI1wVaCrCyasgvxI
|
1396 |
deepchem/feat/mol_graphs.py |
sha256=z5Myd2cdXqeJUC8waqck-ekvzpp0SoovLEmtQxoeWQw
|
14808 |
deepchem/feat/reaction_featurizer.py |
sha256=N7HdAqZYtP_DkHj_GWyCKWuMfvo3dWsYIZuAiMfYRgs
|
4608 |
deepchem/feat/roberta_tokenizer.py |
sha256=m75F-yfVZMfngOLFMhhhuhfLyCKe4X2nglDxcdBI7y4
|
2316 |
deepchem/feat/smiles_tokenizer.py |
sha256=Ul2IT4_VfOnR9yFpZQI6vePqUasfuY1cCAcwcTSPdOI
|
11395 |
deepchem/feat/complex_featurizers/__init__.py |
sha256=fVlIKrCdloAKDoKreH0VHAN_ETbfKg_Rbi7Bt9wrdNU
|
1400 |
deepchem/feat/complex_featurizers/complex_atomic_coordinates.py |
sha256=tozHlbwvrIL2VP3dTQViqJ11YzH0P4ExTyN1PPyzyF4
|
12898 |
deepchem/feat/complex_featurizers/contact_fingerprints.py |
sha256=obOIlOjEwIEmri9sBe9cyuUN0cB54U5hjqUr6-l0UPY
|
10769 |
deepchem/feat/complex_featurizers/grid_featurizers.py |
sha256=CmDxUZRUklbbXw5CTTG2F_PIqitW6HfkzWdNfXepQ-I
|
27676 |
deepchem/feat/complex_featurizers/rdkit_grid_featurizer.py |
sha256=NpF7xTUYJo34t9fvWiBt20pG9SiFNMdAhijELxsT1W0
|
20248 |
deepchem/feat/complex_featurizers/splif_fingerprints.py |
sha256=fyP74ADxumvQdcM2fOMS44bCW4GjOkkxlPJpjyD70F8
|
11465 |
deepchem/feat/material_featurizers/__init__.py |
sha256=kTxWbxi7vTSxgiLC-ZWp3Sdgc9kd602bBUlHT2hcXDI
|
489 |
deepchem/feat/material_featurizers/cgcnn_featurizer.py |
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|
7539 |
deepchem/feat/material_featurizers/element_property_fingerprint.py |
sha256=yUycqpTL-mdAZigTHi80TWHKhBII7uGUgI-SvSzVOtI
|
3508 |
deepchem/feat/material_featurizers/elemnet_featurizer.py |
sha256=MBwYFWZIhd4aZyEX8aiTlz8g-JC8jJXloqR9b8ul_ro
|
3232 |
deepchem/feat/material_featurizers/lcnn_featurizer.py |
sha256=LxpluF2GEj-YeCqDLTKaA83W8TzIim-qnxjlB7tOkSs
|
28058 |
deepchem/feat/material_featurizers/sine_coulomb_matrix.py |
sha256=nqlv4I7V1z2RBCmw_CMAN7KScMCTm1gbdn6ecElDHx8
|
3823 |
deepchem/feat/molecule_featurizers/__init__.py |
sha256=JmEb0bVbEDYoxvpemcAgf5GbdCFh6glK1Ow6uoTDdZU
|
2156 |
deepchem/feat/molecule_featurizers/atomic_coordinates.py |
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|
2884 |
deepchem/feat/molecule_featurizers/bp_symmetry_function_input.py |
sha256=tCcd2EY95c3fmWyOMxhSuEbtcFth6P-gloAf20NFP5M
|
2376 |
deepchem/feat/molecule_featurizers/circular_fingerprint.py |
sha256=RF1BO2IaN3jYBC9P3dUDUc8qGSbC7h4xM1DRkAEGWJ8
|
6488 |
deepchem/feat/molecule_featurizers/conformer_featurizer.py |
sha256=ibmU2pE7u8kZh18gi5_sZ8dTC-HgDTMeFuAyTu84Cyw
|
9848 |
deepchem/feat/molecule_featurizers/coulomb_matrices.py |
sha256=97jfF8XG-dytWuAxl3JnxJAgCGsw8U-1lLzWZaTdjas
|
10925 |
deepchem/feat/molecule_featurizers/dmpnn_featurizer.py |
sha256=4vjCK9uIBYsG7Ya8Sa8DSM-M6Mxddc7ljwB-rpqsAIo
|
19123 |
deepchem/feat/molecule_featurizers/grover_featurizer.py |
sha256=PoJn38c84gC2drqy4hclHPYrQZAQHwinFinM4_FdcMg
|
8813 |
deepchem/feat/molecule_featurizers/maccs_keys_fingerprint.py |
sha256=TgYDtE-4H_5N7ClPIp_Ud8TB26spCsA5NKbt7VSUdCU
|
2046 |
deepchem/feat/molecule_featurizers/mat_featurizer.py |
sha256=nqxFJJ7jn23rhUplB6b2CjaJdQbHDlTrAI256HddXLw
|
8401 |
deepchem/feat/molecule_featurizers/mol2vec_fingerprint.py |
sha256=uzcfOn55WW1QSYR-rP-LjfHQ05OyLpCty0iuCK85Lwo
|
7587 |
deepchem/feat/molecule_featurizers/mol_graph_conv_featurizer.py |
sha256=_75dDoytA0qKe9l8ftkIPhiBUZPQZunDfWPSuNLbi7w
|
20381 |
deepchem/feat/molecule_featurizers/molgan_featurizer.py |
sha256=n4IG3EQSHRxfCKz4WFeJbtAaG-40rlfNBF34TKo_8vs
|
9346 |
deepchem/feat/molecule_featurizers/mordred_descriptors.py |
sha256=Hu_x0lsmU11QmUnDZT3CG6Fy1bTiJPIfCow8UXhp_yg
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2835 |
deepchem/feat/molecule_featurizers/mxmnet_featurizer.py |
sha256=O_69HRi430jTQyLZ1uwGmkUzQFoouIyJVdq7RwCnFMY
|
5130 |
deepchem/feat/molecule_featurizers/one_hot_featurizer.py |
sha256=MeI_TaqUTDM7qEik_ZVCi4fpwEcvMhZ4CcOJz-pby1U
|
6359 |
deepchem/feat/molecule_featurizers/pubchem_fingerprint.py |
sha256=g1QkkU_7LnHrDCi4wWCbXwZp-80caJjWuhkX5h0Oli8
|
2258 |
deepchem/feat/molecule_featurizers/raw_featurizer.py |
sha256=d0ogRbOvh35GhlzKyocnEk-I75Qem73X_gKG_HOd2Lg
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1687 |
deepchem/feat/molecule_featurizers/rdkit_descriptors.py |
sha256=Ekz31jAyC_yZVnOzBj9qHdZB2ha4Li6MaYtWN-_whtI
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9876 |
deepchem/feat/molecule_featurizers/smiles_to_image.py |
sha256=PwNA-o6pgWrx9NVz6skLVBRaLITbiSzq-Mnl_2wGLxY
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7280 |
deepchem/feat/molecule_featurizers/smiles_to_seq.py |
sha256=3tZffu2C_49aCTNh17NWiNHyqq1QnD88H3kWWZRlrJk
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5433 |
deepchem/feat/molecule_featurizers/snap_featurizer.py |
sha256=EnqUYlOQszo80U1ULDV7hViwc_dXaftZEX1atiTbv5w
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4313 |
deepchem/feat/molecule_featurizers/sparse_matrix_one_hot_featurizer.py |
sha256=A9kRnjJNHzhRU3S_V7Gz2VkzjAftFOpmDSa6H0Bwd9o
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3443 |
deepchem/feat/sequence_featurizers/__init__.py |
sha256=u1s7ESDtfl0MsXZy62SB7Vu_TpkGdVAbCBK_zbieFDs
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deepchem/feat/sequence_featurizers/position_frequency_matrix_featurizer.py |
sha256=wPieEdyQuHvQYHR1sDZX4InbUceb4HJV8PQNdVhbtoA
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3383 |
deepchem/feat/vocabulary_builders/__init__.py |
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278 |
deepchem/feat/vocabulary_builders/grover_vocab.py |
sha256=Mxm5DaZBZos7Fj-uk-sLZXVkbVmqmpTvhX_XNzO-EBM
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22429 |
deepchem/feat/vocabulary_builders/hf_vocab.py |
sha256=t3ZEZHt14G0AIewcEniCtN5TcbauNo2T9QOqNxUOuZg
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2315 |
deepchem/feat/vocabulary_builders/vocabulary_builder.py |
sha256=vDYEI-4q7TjWZkCXHTGCqvASMMatfI5bIh24VnujamU
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1116 |
deepchem/hyper/__init__.py |
sha256=xQbgPJVvNTCG1P0Smen2siYH3z0W9I5m30iAvty8ySw
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deepchem/hyper/base_classes.py |
sha256=T70miaTv9N4WmhWt05i1eglpnX7uRSicf8oozeMOgts
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deepchem/hyper/gaussian_process.py |
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deepchem/hyper/grid_search.py |
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10224 |
deepchem/hyper/random_search.py |
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deepchem/metalearning/__init__.py |
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deepchem/metalearning/maml.py |
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deepchem/metalearning/torch_maml.py |
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deepchem/metrics/__init__.py |
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deepchem/metrics/genomic_metrics.py |
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deepchem/metrics/metric.py |
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31620 |
deepchem/metrics/score_function.py |
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deepchem/models/IRV.py |
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deepchem/models/__init__.py |
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deepchem/models/atomic_conv.py |
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deepchem/models/callbacks.py |
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deepchem/models/chemnet_layers.py |
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deepchem/models/chemnet_models.py |
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deepchem/models/fcnet.py |
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deepchem/models/gan.py |
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deepchem/models/graph_models.py |
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deepchem/models/keras_model.py |
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deepchem/models/layers.py |
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deepchem/models/losses.py |
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deepchem/models/models.py |
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deepchem/models/molgan.py |
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deepchem/models/multitask.py |
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deepchem/models/normalizing_flows.py |
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deepchem/models/optimizers.py |
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deepchem/models/progressive_multitask.py |
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deepchem/models/robust_multitask.py |
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deepchem/models/scscore.py |
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deepchem/models/seqtoseq.py |
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deepchem/models/text_cnn.py |
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deepchem/models/trainer.py |
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deepchem/models/wandblogger.py |
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deepchem/models/dft/__init__.py |
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deepchem/models/dft/dftxc.py |
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deepchem/models/dft/nnxc.py |
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deepchem/models/dft/scf.py |
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deepchem/models/dft/hamilton/__init__.py |
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deepchem/models/dft/hamilton/orbparams.py |
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deepchem/models/gbdt_models/__init__.py |
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deepchem/models/gbdt_models/gbdt_model.py |
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deepchem/models/jax_models/__init__.py |
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deepchem/models/jax_models/jax_model.py |
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deepchem/models/jax_models/layers.py |
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deepchem/models/jax_models/pinns_model.py |
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deepchem/models/lightning/__init__.py |
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deepchem/models/lightning/dc_lightning_dataset_module.py |
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deepchem/models/lightning/dc_lightning_module.py |
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deepchem/models/sklearn_models/__init__.py |
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deepchem/models/sklearn_models/sklearn_model.py |
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deepchem/models/torch_models/__init__.py |
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deepchem/models/torch_models/acnn.py |
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deepchem/models/torch_models/attention.py |
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deepchem/models/torch_models/attentivefp.py |
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deepchem/models/torch_models/cgcnn.py |
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deepchem/models/torch_models/chemberta.py |
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deepchem/models/torch_models/cnn.py |
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deepchem/models/torch_models/dmpnn.py |
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deepchem/models/torch_models/dtnn.py |
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deepchem/models/torch_models/ferminet.py |
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deepchem/models/torch_models/gan.py |
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deepchem/models/torch_models/gat.py |
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