torch-molecule 0.1.0.dev2__py3-none-any.whl
This diff represents the content of publicly available package versions that have been released to one of the supported registries. The information contained in this diff is provided for informational purposes only and reflects changes between package versions as they appear in their respective public registries.
- torch_molecule/__init__.py +70 -0
- torch_molecule/base/__init__.py +8 -0
- torch_molecule/base/base.py +396 -0
- torch_molecule/base/encoder.py +44 -0
- torch_molecule/base/generator.py +24 -0
- torch_molecule/base/old_encoder.py +322 -0
- torch_molecule/base/old_predictor.py +904 -0
- torch_molecule/base/old_predictor2.py +436 -0
- torch_molecule/base/predictor.py +112 -0
- torch_molecule/encoder/attrmask/__init__.py +3 -0
- torch_molecule/encoder/attrmask/model.py +113 -0
- torch_molecule/encoder/attrmask/modeling_attrmask.py +304 -0
- torch_molecule/encoder/constant.py +13 -0
- torch_molecule/encoder/contextpred/__init__.py +3 -0
- torch_molecule/encoder/contextpred/model.py +207 -0
- torch_molecule/encoder/contextpred/modeling_contextpred.py +299 -0
- torch_molecule/encoder/contextpred/utils.py +206 -0
- torch_molecule/encoder/edgepred/__init__.py +3 -0
- torch_molecule/encoder/edgepred/model.py +104 -0
- torch_molecule/encoder/edgepred/modeling_edgepred.py +285 -0
- torch_molecule/encoder/graphmae/__init__.py +3 -0
- torch_molecule/encoder/graphmae/dataloader.py +206 -0
- torch_molecule/encoder/graphmae/model.py +137 -0
- torch_molecule/encoder/graphmae/modeling_graphmae.py +323 -0
- torch_molecule/encoder/infograph/__init__.py +3 -0
- torch_molecule/encoder/infograph/loss_function.py +128 -0
- torch_molecule/encoder/infograph/model.py +92 -0
- torch_molecule/encoder/infograph/modeling_infograph.py +301 -0
- torch_molecule/encoder/infograph/module.py +31 -0
- torch_molecule/encoder/moama/__init__.py +3 -0
- torch_molecule/encoder/moama/model.py +131 -0
- torch_molecule/encoder/moama/modeling_moama.py +307 -0
- torch_molecule/encoder/moama/utils.py +143 -0
- torch_molecule/encoder/pretrained/__init__.py +3 -0
- torch_molecule/encoder/pretrained/modeling_pretrained.py +274 -0
- torch_molecule/encoder/supervised/__init__.py +3 -0
- torch_molecule/encoder/supervised/model.py +97 -0
- torch_molecule/encoder/supervised/modeling_supervised.py +354 -0
- torch_molecule/generator/digress/__init__.py +3 -0
- torch_molecule/generator/digress/diffusion.py +194 -0
- torch_molecule/generator/digress/modeling_digress.py +503 -0
- torch_molecule/generator/digress/transformer.py +360 -0
- torch_molecule/generator/digress/utils.py +196 -0
- torch_molecule/generator/gdss/__init__.py +3 -0
- torch_molecule/generator/gdss/layers.py +257 -0
- torch_molecule/generator/gdss/model.py +204 -0
- torch_molecule/generator/gdss/modeling_gdss.py +474 -0
- torch_molecule/generator/gdss/sde.py +334 -0
- torch_molecule/generator/gdss/solver.py +227 -0
- torch_molecule/generator/gdss/toremove/ScoreNetworkA.py +167 -0
- torch_molecule/generator/gdss/toremove/ScoreNetworkX.py +85 -0
- torch_molecule/generator/gdss/utils.py +240 -0
- torch_molecule/generator/graph_dit/__init__.py +3 -0
- torch_molecule/generator/graph_dit/diffusion.py +188 -0
- torch_molecule/generator/graph_dit/modeling_graph_dit.py +581 -0
- torch_molecule/generator/graph_dit/transformer.py +207 -0
- torch_molecule/generator/graph_dit/utils.py +220 -0
- torch_molecule/generator/graph_ga/__init__.py +3 -0
- torch_molecule/generator/graph_ga/crossover.py +182 -0
- torch_molecule/generator/graph_ga/modeling_graph_ga.py +310 -0
- torch_molecule/generator/graph_ga/mutate.py +136 -0
- torch_molecule/generator/graph_ga/oracle.py +95 -0
- torch_molecule/generator/jtvae/__init__.py +3 -0
- torch_molecule/generator/jtvae/jtnn/chemutils.py +450 -0
- torch_molecule/generator/jtvae/jtnn/datautils.py +127 -0
- torch_molecule/generator/jtvae/jtnn/jtmpn.py +140 -0
- torch_molecule/generator/jtvae/jtnn/jtnn_dec.py +350 -0
- torch_molecule/generator/jtvae/jtnn/jtnn_enc.py +131 -0
- torch_molecule/generator/jtvae/jtnn/mol_tree.py +111 -0
- torch_molecule/generator/jtvae/jtnn/mpn.py +129 -0
- torch_molecule/generator/jtvae/jtnn/nnutils.py +66 -0
- torch_molecule/generator/jtvae/jtnn/vocab.py +31 -0
- torch_molecule/generator/jtvae/jtnn_vae.py +246 -0
- torch_molecule/generator/jtvae/modeling_jtvae.py +247 -0
- torch_molecule/generator/lstm/__init__.py +3 -0
- torch_molecule/generator/lstm/action_sampler.py +91 -0
- torch_molecule/generator/lstm/lstm.py +59 -0
- torch_molecule/generator/lstm/modeling_lstm.py +263 -0
- torch_molecule/generator/lstm/smiles_char_dict.py +123 -0
- torch_molecule/generator/lstm/utils.py +62 -0
- torch_molecule/generator/molgpt/__init__.py +3 -0
- torch_molecule/generator/molgpt/dataset.py +87 -0
- torch_molecule/generator/molgpt/gpt.py +251 -0
- torch_molecule/generator/molgpt/modeling_molgpt.py +427 -0
- torch_molecule/generator/pretrained/modeling_pretrained.py +1 -0
- torch_molecule/nn/__init__.py +16 -0
- torch_molecule/nn/attention.py +63 -0
- torch_molecule/nn/embedder.py +183 -0
- torch_molecule/nn/gnn.py +631 -0
- torch_molecule/nn/mlp.py +34 -0
- torch_molecule/predictor/bfgnn/__init__.py +3 -0
- torch_molecule/predictor/bfgnn/model.py +116 -0
- torch_molecule/predictor/bfgnn/modeling_bfgnn.py +81 -0
- torch_molecule/predictor/dir/__init__.py +3 -0
- torch_molecule/predictor/dir/model.py +235 -0
- torch_molecule/predictor/dir/modeling_dir.py +161 -0
- torch_molecule/predictor/dir/utils.py +40 -0
- torch_molecule/predictor/gnn/__init__.py +3 -0
- torch_molecule/predictor/gnn/model.py +114 -0
- torch_molecule/predictor/gnn/modeling_gnn.py +706 -0
- torch_molecule/predictor/gnn/old_modeling_gnn.py +707 -0
- torch_molecule/predictor/grea/__init__.py +3 -0
- torch_molecule/predictor/grea/model.py +190 -0
- torch_molecule/predictor/grea/modeling_grea.py +107 -0
- torch_molecule/predictor/grea/old1_features.py +229 -0
- torch_molecule/predictor/grea/old1_modeling_grea.py +493 -0
- torch_molecule/predictor/grea/utils.py +97 -0
- torch_molecule/predictor/grin/__init__.py +3 -0
- torch_molecule/predictor/grin/model.py +116 -0
- torch_molecule/predictor/grin/modeling_grin.py +91 -0
- torch_molecule/predictor/irm/__init__.py +3 -0
- torch_molecule/predictor/irm/model.py +127 -0
- torch_molecule/predictor/irm/modeling_irm.py +179 -0
- torch_molecule/predictor/lstm/__init__.py +3 -0
- torch_molecule/predictor/lstm/model.py +145 -0
- torch_molecule/predictor/lstm/modeling_lstm.py +627 -0
- torch_molecule/predictor/lstm/token_from_smiles.py +85 -0
- torch_molecule/predictor/old_modeling_graph.py +650 -0
- torch_molecule/predictor/rpgnn/__init__.py +3 -0
- torch_molecule/predictor/rpgnn/model.py +185 -0
- torch_molecule/predictor/rpgnn/modeling_rpgnn.py +76 -0
- torch_molecule/predictor/sgir/__init__.py +3 -0
- torch_molecule/predictor/sgir/modeling_sgir.py +260 -0
- torch_molecule/predictor/sgir/strategy.py +266 -0
- torch_molecule/predictor/smiles_transformer/__init__.py +3 -0
- torch_molecule/predictor/smiles_transformer/model.py +424 -0
- torch_molecule/predictor/smiles_transformer/modeling_transformer.py +252 -0
- torch_molecule/predictor/ssr/__init__.py +3 -0
- torch_molecule/predictor/ssr/model.py +283 -0
- torch_molecule/predictor/ssr/modeling_ssr.py +267 -0
- torch_molecule/predictor/ssr/utils.py +185 -0
- torch_molecule/utils/__init__.py +31 -0
- torch_molecule/utils/checker.py +158 -0
- torch_molecule/utils/checkpoint.py +294 -0
- torch_molecule/utils/format.py +140 -0
- torch_molecule/utils/generic/metrics.py +530 -0
- torch_molecule/utils/generic/pseudo_tasks.py +11 -0
- torch_molecule/utils/generic/weights.py +30 -0
- torch_molecule/utils/graph/features.py +178 -0
- torch_molecule/utils/graph/graph_from_smiles.py +134 -0
- torch_molecule/utils/graph/graph_to_smiles.py +312 -0
- torch_molecule/utils/hf.py +232 -0
- torch_molecule/utils/search.py +64 -0
- torch_molecule-0.1.0.dev2.dist-info/METADATA +243 -0
- torch_molecule-0.1.0.dev2.dist-info/RECORD +148 -0
- torch_molecule-0.1.0.dev2.dist-info/WHEEL +5 -0
- torch_molecule-0.1.0.dev2.dist-info/licenses/LICENSE +21 -0
- torch_molecule-0.1.0.dev2.dist-info/top_level.txt +1 -0
|
@@ -0,0 +1,148 @@
|
|
|
1
|
+
torch_molecule/__init__.py,sha256=s4bWDp_hi1-WZpmNM3bj_HXTa6WvHsEM_6E53sYudz0,2439
|
|
2
|
+
torch_molecule/base/__init__.py,sha256=wTLiomF_1SfDXlDzIxvoiJTBoVTcqDs-0IzKAJGu4As,236
|
|
3
|
+
torch_molecule/base/base.py,sha256=uUVY8Dp9drixp1mZLXGRFxmCaasOojJalKMT4L8ex4M,14271
|
|
4
|
+
torch_molecule/base/encoder.py,sha256=riddTWX6lTBHmTN3U6U4yP2-nZE9nVqKPY7T9BgZ0kU,1654
|
|
5
|
+
torch_molecule/base/generator.py,sha256=p-4wXCPMxBJEJPwg3uoA8sm6FK044aVVIo0S16rUPGQ,690
|
|
6
|
+
torch_molecule/base/old_encoder.py,sha256=gB7bwgZERWwjB1x0axWdi-Oza7OTCPWJxcF1Ywqx4WU,11936
|
|
7
|
+
torch_molecule/base/old_predictor.py,sha256=rUOGbnDqq0zd98_ug8cBm2Z9DQBxu3yar2uK0d4JccQ,33156
|
|
8
|
+
torch_molecule/base/old_predictor2.py,sha256=KRbS1SAbh32GE-XSabE1M8uvV_Ot1BQ4oy0FCHvAe-k,17212
|
|
9
|
+
torch_molecule/base/predictor.py,sha256=cR1QBS44liI1OTiaXAN6qW4i3wQ_QX9QoHE0vy96Mh8,4588
|
|
10
|
+
torch_molecule/encoder/constant.py,sha256=0cDKKFylJI6T2H7IbAO_yCWEzhdpFiClBctBqHEWYjk,547
|
|
11
|
+
torch_molecule/encoder/attrmask/__init__.py,sha256=yM6tza0crxF3zOMBpaIWeVlD703TtjquwqSEnH0RVbA,95
|
|
12
|
+
torch_molecule/encoder/attrmask/model.py,sha256=iFbBcKWB4vPmQGsQWw6z2D5MbAfw8txmV8r5_d22q2U,3996
|
|
13
|
+
torch_molecule/encoder/attrmask/modeling_attrmask.py,sha256=gp5jdU6-brMversR0XY2u47p4LBfrX08iPkvL1NxbJ4,11011
|
|
14
|
+
torch_molecule/encoder/contextpred/__init__.py,sha256=kpqve-i2oOBAGOUN0wleNV3pMZXdTnvFa_jn8r5IhFc,104
|
|
15
|
+
torch_molecule/encoder/contextpred/model.py,sha256=8MOXpHL_F06LKAx397nOx_-aGnSyljo7ky__L8yLYCs,9686
|
|
16
|
+
torch_molecule/encoder/contextpred/modeling_contextpred.py,sha256=uyxwKxZv0UIQTPyDNYJ7wAkjKpjqB6eGsDRlMsWSIR0,10968
|
|
17
|
+
torch_molecule/encoder/contextpred/utils.py,sha256=E7ZoSCLNNXd__KbL7E1ajuqHtr5Ltfvue3nZkoVDTFA,8908
|
|
18
|
+
torch_molecule/encoder/edgepred/__init__.py,sha256=f1_KMVFTmdHNb2ohrAoO-oI6d2-t3N1FBQYiuqTj49o,95
|
|
19
|
+
torch_molecule/encoder/edgepred/model.py,sha256=nd6goaCFrr3QKCowtvTPCN5AmHuXHn5CJno_o_eBIlY,3979
|
|
20
|
+
torch_molecule/encoder/edgepred/modeling_edgepred.py,sha256=VGgc4k4YptBasMdfOkcwcVoB2vkbFHaY-fCgdQjoYTM,10175
|
|
21
|
+
torch_molecule/encoder/graphmae/__init__.py,sha256=drgEbvr4Pg2mcC851GeKaAfxWr-DZZS_86Pt645uWXM,95
|
|
22
|
+
torch_molecule/encoder/graphmae/dataloader.py,sha256=pRr4-Hh6HlaDmqtTn8hVdCdEbCGjb6u6Fvbd_4oHQi8,9143
|
|
23
|
+
torch_molecule/encoder/graphmae/model.py,sha256=ykIxU0EtaGPSuiak6V9DxK8wt8hVqCHnvZF8dBrSjQw,5156
|
|
24
|
+
torch_molecule/encoder/graphmae/modeling_graphmae.py,sha256=T8O0Xxq_J9kKV1d2rdv7wLxm4vwpqgLIyLjUXjJIPrs,11848
|
|
25
|
+
torch_molecule/encoder/infograph/__init__.py,sha256=F9a3QaG7dyUZ6xZxk4B-ol3DSe3jrCqiUM5qcMPQFqo,98
|
|
26
|
+
torch_molecule/encoder/infograph/loss_function.py,sha256=6mtTPGQP9VyeGHtRnACw_D3FdIGSUI9IVYUcqdtH8rQ,3479
|
|
27
|
+
torch_molecule/encoder/infograph/model.py,sha256=600MWQSQpHgVWMhC6Q5LhflY4ddr28JIdZMjoO-XnhE,3099
|
|
28
|
+
torch_molecule/encoder/infograph/modeling_infograph.py,sha256=fgnYNd2P78kpDX0YUxGsJbMPiQtPafdUK58RJvtf6BQ,11097
|
|
29
|
+
torch_molecule/encoder/infograph/module.py,sha256=UkRTmVFpjkVTQKrUvLLt8lAjM7HCxYkg_adk0WZUzXk,916
|
|
30
|
+
torch_molecule/encoder/moama/__init__.py,sha256=otxa9f_MY17agxReeM7Jevnm_UvWzJZHSwGpwguCC08,86
|
|
31
|
+
torch_molecule/encoder/moama/model.py,sha256=Jr37y5yC-oxhraaun5Hbhs3ShrNr4gugx8kBDand7fc,4887
|
|
32
|
+
torch_molecule/encoder/moama/modeling_moama.py,sha256=qX65kqYYUZ1e3rqCnRGVGBCrojqTPXocoUcnWV6ylB4,11014
|
|
33
|
+
torch_molecule/encoder/moama/utils.py,sha256=6cv08XUh1PHh8PyOcD_ITaO7O2qzHZtCg6DONCKtmfI,5033
|
|
34
|
+
torch_molecule/encoder/pretrained/__init__.py,sha256=aySBS_UITPhiFAU_xmitUSFstJHlrloyngjsv3jjIXo,105
|
|
35
|
+
torch_molecule/encoder/pretrained/modeling_pretrained.py,sha256=cXJmwsqHbR0W9xL-SnmjDBwyFMNtUDzdJt4m1pSuAZw,11179
|
|
36
|
+
torch_molecule/encoder/supervised/__init__.py,sha256=j8BZg4ZteoSPLcaqGYFsEN0rs-BQE-klz0I3c-u3qds,101
|
|
37
|
+
torch_molecule/encoder/supervised/model.py,sha256=XVihFTZijdf0Es5Kpm8tePA2N5ilWE6bOlTzD2UcYt0,3478
|
|
38
|
+
torch_molecule/encoder/supervised/modeling_supervised.py,sha256=pxvfLqTSrkYs1LXbhT1bzrqTMFMIMV1H-y7-xArLgg8,14131
|
|
39
|
+
torch_molecule/generator/digress/__init__.py,sha256=Q31GjaOnt2DvoBdvt28_PMTR9735XdvyMwSIYexRHSM,96
|
|
40
|
+
torch_molecule/generator/digress/diffusion.py,sha256=LikAKjqlqpdoYNYsmiy9czKtZdiFyRfOJR9dSeS0ST8,8087
|
|
41
|
+
torch_molecule/generator/digress/modeling_digress.py,sha256=7Z5Vt-2KwVaA95dYithzA-e-BMqzGvTdW2IMpzfXVnk,21727
|
|
42
|
+
torch_molecule/generator/digress/transformer.py,sha256=SVRtYTcw7VyhDZ7I6F-6SGn1YL-dK_yukYxdMsRdqmQ,13959
|
|
43
|
+
torch_molecule/generator/digress/utils.py,sha256=WuE2koEO65xkEfZ_igqgJzjfDyqBbQBAmKtRk0qOElQ,6782
|
|
44
|
+
torch_molecule/generator/gdss/__init__.py,sha256=QqQKsYshQ9ovaEtDe2bY10Kxo2cC-8Y3A7BS1R3x5WA,87
|
|
45
|
+
torch_molecule/generator/gdss/layers.py,sha256=vay4r7v8mS9BoQ6am76IFSiJ9KeQvrlwNM65xJNticw,9685
|
|
46
|
+
torch_molecule/generator/gdss/model.py,sha256=3yBv2TfleZEPOEm-0leEpCK1Z0QnUm0ETK9GLp3DJH4,8012
|
|
47
|
+
torch_molecule/generator/gdss/modeling_gdss.py,sha256=yLDDgkF4PpYBP4YvgHxCV22gBEv7nWQWI01OYV3iiJ4,18635
|
|
48
|
+
torch_molecule/generator/gdss/sde.py,sha256=KQ54aW7G38HWJbzkR2snQaw2CRwYXvDQOCydC4hJYNw,11408
|
|
49
|
+
torch_molecule/generator/gdss/solver.py,sha256=J36aJENgyQsJFtEu4Czp801WSvPHAxALeSGL0ErEeKw,7706
|
|
50
|
+
torch_molecule/generator/gdss/utils.py,sha256=qwAv_vgVpEV3FHkcFiKgBuAYBJBB8RtgX0dnWYAVxiU,7867
|
|
51
|
+
torch_molecule/generator/gdss/toremove/ScoreNetworkA.py,sha256=DRyBok6w7vls8bcFNaP43Qcow3jvBsS2Jb_sRl9VBSo,6840
|
|
52
|
+
torch_molecule/generator/gdss/toremove/ScoreNetworkX.py,sha256=vXfabC_g2o_O1c4no6LKZEqLdPJh7R9irf26CaaMJtI,3015
|
|
53
|
+
torch_molecule/generator/graph_dit/__init__.py,sha256=JARa78c5pp3v_IUJWRmuouJ1-fNC7Uo5QtgXWSMalfA,100
|
|
54
|
+
torch_molecule/generator/graph_dit/diffusion.py,sha256=1zio1gpMQG_TEkdc_ei8b-Wkvb4wBD_1BMSn6UVBO4Q,7671
|
|
55
|
+
torch_molecule/generator/graph_dit/modeling_graph_dit.py,sha256=4cbHPeTBtxRSQUwWIxin478AtHhWAhufduCXkaKpNpo,24212
|
|
56
|
+
torch_molecule/generator/graph_dit/transformer.py,sha256=1ivgq9hGnYxc7g4ILKybMnPaWlt9VLoIe8b0UL9gACw,8075
|
|
57
|
+
torch_molecule/generator/graph_dit/utils.py,sha256=_TrO4JdDaaY3q2lXTMluXQSfSqYFK80QEbedPvJrDg0,8132
|
|
58
|
+
torch_molecule/generator/graph_ga/__init__.py,sha256=g-zl26ahYEpr2w_xpym7TnsDZIJQj85pKXBTSwoCiaQ,97
|
|
59
|
+
torch_molecule/generator/graph_ga/crossover.py,sha256=d_SBkjy0IBIFzhP9XECMI--7J2OxkIRGyRTkzBiVwuo,5758
|
|
60
|
+
torch_molecule/generator/graph_ga/modeling_graph_ga.py,sha256=ezEK-aGtnM8uJwsujmdl2vJPbvpkPjSGkXLoSRZ_Dxs,13505
|
|
61
|
+
torch_molecule/generator/graph_ga/mutate.py,sha256=zYGiu4Wg_J-cpE0Ny17w19cQ724jbgVgSmBYUB2jMHI,4335
|
|
62
|
+
torch_molecule/generator/graph_ga/oracle.py,sha256=Ji1c2R6D7adwGQMd1E9KwEifRNxfJVsn68vsaOFm2TA,3571
|
|
63
|
+
torch_molecule/generator/jtvae/__init__.py,sha256=76lHBj5VLXF4liykH0rg4xiK19_EQy7Ye-J6q5bmQSI,90
|
|
64
|
+
torch_molecule/generator/jtvae/jtnn_vae.py,sha256=XW81IRqUPAeJ_RH10KpEL63h-03EJjOlcVbh13HvZmM,11011
|
|
65
|
+
torch_molecule/generator/jtvae/modeling_jtvae.py,sha256=crLCLq3Tym-awkZEY7pBuInKMTkecoaJRNEMeNRG0eE,8771
|
|
66
|
+
torch_molecule/generator/jtvae/jtnn/chemutils.py,sha256=lGtdM9y3hXOw06mhxXZNTb0hycXAIx2-uXqbBH9lySM,17679
|
|
67
|
+
torch_molecule/generator/jtvae/jtnn/datautils.py,sha256=772tElSKGs2QmYD51518QzBVaLmmy9PCQYeZ3Cx_4bQ,4332
|
|
68
|
+
torch_molecule/generator/jtvae/jtnn/jtmpn.py,sha256=8qk5t5S3BEr6DEZGgxWFfAHh2cCGj62F8uTtnoAluQI,5479
|
|
69
|
+
torch_molecule/generator/jtvae/jtnn/jtnn_dec.py,sha256=ZPWyEYobPHloV1LOnyZmeQKMcdzqHTc-jzDUJ45gcqw,14030
|
|
70
|
+
torch_molecule/generator/jtvae/jtnn/jtnn_enc.py,sha256=zLABJ3aHqGnZW-K7y6lzmi_93m1-E6IQqS2_LdiDzhU,4473
|
|
71
|
+
torch_molecule/generator/jtvae/jtnn/mol_tree.py,sha256=z9Bg0-ildl5SQrWocSIxrFIoJe9nvqQPQ_CXv5NGIlM,3752
|
|
72
|
+
torch_molecule/generator/jtvae/jtnn/mpn.py,sha256=C3fDEGbaCCXhstdEAr-BpU5J1hp6ygB828ONeUGu5KY,4562
|
|
73
|
+
torch_molecule/generator/jtvae/jtnn/nnutils.py,sha256=SGojr089zfsaPCZSjsI39ioU-q4WXHbRKs22c4HN0uU,2042
|
|
74
|
+
torch_molecule/generator/jtvae/jtnn/vocab.py,sha256=5SuN7RWQOD1NfVsWPQQBZiKRLw2znE7egDNJMxNLXQk,1470
|
|
75
|
+
torch_molecule/generator/lstm/__init__.py,sha256=QYMfFP9phvv-CWhJpYUSC_aHISh--kZzGNXQWkOtjdw,87
|
|
76
|
+
torch_molecule/generator/lstm/action_sampler.py,sha256=oEYe0bXmwK1ti1lYYeM7GUBuiyKp50UCJxH8KYiKqcE,3324
|
|
77
|
+
torch_molecule/generator/lstm/lstm.py,sha256=e450rZoouyfbC3Qnhe5azlDeACHhBpcp9EV8Vl9sJC8,2451
|
|
78
|
+
torch_molecule/generator/lstm/modeling_lstm.py,sha256=Z_OL39HtlmyRlZF-uPnoY8BPOKLMZv4SugCr2v0jjYg,9982
|
|
79
|
+
torch_molecule/generator/lstm/smiles_char_dict.py,sha256=T_KlnzkYlXKAtj7by-0zY_DAxawdyc0g4b7B9dgn2qo,3982
|
|
80
|
+
torch_molecule/generator/lstm/utils.py,sha256=3tRFKTbR-9vnn_t8wWqbP5k6mYGrBWD-y1E6vD4uOFw,1963
|
|
81
|
+
torch_molecule/generator/molgpt/__init__.py,sha256=EEJmy0raPbWs4CubrmA_FMED77u80hNeIOl1BdQgsVQ,93
|
|
82
|
+
torch_molecule/generator/molgpt/dataset.py,sha256=MhjkA-6Be7B7ZWOubdTnZNU4Mse7ZxHBqFvGpeK6XU8,3030
|
|
83
|
+
torch_molecule/generator/molgpt/gpt.py,sha256=43jS0E81qpGdAPN9Sn47HfZW7WAsiilarNJgYS2Oehs,11723
|
|
84
|
+
torch_molecule/generator/molgpt/modeling_molgpt.py,sha256=dMSK0D4v5I7589bcF2YoBMFg_OtTC6326qAxde3tMbU,15464
|
|
85
|
+
torch_molecule/generator/pretrained/modeling_pretrained.py,sha256=chG3GNX2BBDTWIuSVfZUJ_YF_ZVBSoel2d_AN0OChS0,6
|
|
86
|
+
torch_molecule/nn/__init__.py,sha256=6Y9SsmUEtoyd3zeiZn2cA6-eQixOBSQhlpCaAa6jqMs,432
|
|
87
|
+
torch_molecule/nn/attention.py,sha256=R52XII5Vh3Y62NK7GZj7zLX3ZTkNkg6RqZUGA0wWTMQ,1976
|
|
88
|
+
torch_molecule/nn/embedder.py,sha256=FP3d-UT-wYY6F_tXzZWgpl8s37XVVdPc20R52iEmhJo,6342
|
|
89
|
+
torch_molecule/nn/gnn.py,sha256=ZzTh5yl14EsnvO-P-9Yrnr-Zrs_ARWW69X185BPBa64,25937
|
|
90
|
+
torch_molecule/nn/mlp.py,sha256=O1lZiZoMhnNOG_Y3K5Reni42EmpYcKjJtgZWDrfbL60,921
|
|
91
|
+
torch_molecule/predictor/old_modeling_graph.py,sha256=vSMOa9-UHdKL-0Ubi_7orrsCjyRnd-uhBa7uZ_YOOm0,23378
|
|
92
|
+
torch_molecule/predictor/bfgnn/__init__.py,sha256=1gEo0sQDVnFRlvwiTi_bCOQvY9mJMNwaOlDqHp3vpP4,90
|
|
93
|
+
torch_molecule/predictor/bfgnn/model.py,sha256=8nmhAXtBYWXOJ6jOyObm8Y7qLtU4_yg61V32Mvyjz8o,4407
|
|
94
|
+
torch_molecule/predictor/bfgnn/modeling_bfgnn.py,sha256=S49bzWBNpl_jdEEHI34ADZJofRvOtnkrKpqn_5fp82g,2480
|
|
95
|
+
torch_molecule/predictor/dir/__init__.py,sha256=2BfDqkDurAshHcunFfDGGS-7DTdIQcQzE27rQl0jXXg,84
|
|
96
|
+
torch_molecule/predictor/dir/model.py,sha256=TjGlG9VfN7vxDQm4tXz2ea0-oQLNn1aPcc2X8vyRGDc,10090
|
|
97
|
+
torch_molecule/predictor/dir/modeling_dir.py,sha256=IX_RI6OHfdUNLvYFXrKhFgm5H_ue0rN21RcSJFE53go,5944
|
|
98
|
+
torch_molecule/predictor/dir/utils.py,sha256=IIZZAhgdtHOhM5UJUaL1cXFVKXbOj6Ryc4EixQSqY8s,1555
|
|
99
|
+
torch_molecule/predictor/gnn/__init__.py,sha256=yqzf9UUrk7J4UfHe13urpoWtg8bNZOLK-ch68TvJ1No,84
|
|
100
|
+
torch_molecule/predictor/gnn/model.py,sha256=H8gWtDpmndBAWTG3N3JAv1px1ChcGQQqHJejBFpmrU4,4180
|
|
101
|
+
torch_molecule/predictor/gnn/modeling_gnn.py,sha256=zyBHoF87Sr8nhdpbtZqUFevm_IMRBtLDzYGgB72j0es,27277
|
|
102
|
+
torch_molecule/predictor/gnn/old_modeling_gnn.py,sha256=yUbYcYsUrh492A34Uv9TcI8LeKYk3lX7awXykUM8mnk,26741
|
|
103
|
+
torch_molecule/predictor/grea/__init__.py,sha256=4iSFlsqPNTv6VWnPaU0yi-KH8pKJPkC6FWVYmx--GZg,87
|
|
104
|
+
torch_molecule/predictor/grea/model.py,sha256=OO_3tuYgEcUX3uYXv0XB0IzVZEpMK9V1Q3mR6H1uvFQ,7524
|
|
105
|
+
torch_molecule/predictor/grea/modeling_grea.py,sha256=9WY2ZKOVD87X4IiR6hF7qRjZVmM4uPXdSuXJkCiDek8,4039
|
|
106
|
+
torch_molecule/predictor/grea/old1_features.py,sha256=xMTR7sXVKOBn9JAHW-XVj0_Xp3R2dgWPpQxFgzsBeEE,8935
|
|
107
|
+
torch_molecule/predictor/grea/old1_modeling_grea.py,sha256=KiL5hsk4VDHiAy4FjRRrck5Kp8kHHcfmN_0F_XW1rdk,17116
|
|
108
|
+
torch_molecule/predictor/grea/utils.py,sha256=Kobpg6Wpt72iuHySyTjRFixtRJcNg4PxWZCDBRHBz20,3579
|
|
109
|
+
torch_molecule/predictor/grin/__init__.py,sha256=cn2DlqqZP38hRUO_W2YlH5ElvLGYRvViOrpGH3E8uKM,87
|
|
110
|
+
torch_molecule/predictor/grin/model.py,sha256=71QrFC2fK6nsZZG5K_6b7PC2lFAeeTm4iB16KxXX3TA,4406
|
|
111
|
+
torch_molecule/predictor/grin/modeling_grin.py,sha256=0ssoCeSUCFf738cUwPz8PjzHyaWzh1r5oZBGWc-IpL0,3006
|
|
112
|
+
torch_molecule/predictor/irm/__init__.py,sha256=xepKxuoD3uftXh8qSqwnqpGhm3DdRESOeLWXa2XLd48,84
|
|
113
|
+
torch_molecule/predictor/irm/model.py,sha256=tDb5nAsNT2B112uNSuzil-pZDY3jGl2ODuyxDTTxNsw,4794
|
|
114
|
+
torch_molecule/predictor/irm/modeling_irm.py,sha256=waQuRYxh6yT199o0FQ7SXmPoplGZEN3iIjtwgZMLfvY,6695
|
|
115
|
+
torch_molecule/predictor/lstm/__init__.py,sha256=oUF8SnNSiLiIRt2r9hom1y6RIRph4e1JEECQS7wJfRA,87
|
|
116
|
+
torch_molecule/predictor/lstm/model.py,sha256=Md79TS3DudnfBb0DOadGZ5PrYZYwoCPfhRhN9-A0KXo,5258
|
|
117
|
+
torch_molecule/predictor/lstm/modeling_lstm.py,sha256=ZdfgiyiNnGqh71f--Br0U6aqUaZOhk35P6z1RTj2k3Y,23806
|
|
118
|
+
torch_molecule/predictor/lstm/token_from_smiles.py,sha256=pB-Ii9_gJcqRUqx3Z2OStHdaZCGK_-PBmL5E-occ3rQ,2548
|
|
119
|
+
torch_molecule/predictor/rpgnn/__init__.py,sha256=FN1sasNMzQo4HyHl7PClW4XcEhz93-Cp8147eGrv5v0,90
|
|
120
|
+
torch_molecule/predictor/rpgnn/model.py,sha256=p3gUM55Kvhf-KDifG4AHbE-N_cTMlGPG2eM91P1e6GQ,6743
|
|
121
|
+
torch_molecule/predictor/rpgnn/modeling_rpgnn.py,sha256=7XcyToNIIu4HvrN-ex9OOjGMLJjmEm__1qgAVrbBZt4,2855
|
|
122
|
+
torch_molecule/predictor/sgir/__init__.py,sha256=R11Hp-vwK9vwHmaCqAYm7X-iOCLlgrPxTuQ2UEp_kts,87
|
|
123
|
+
torch_molecule/predictor/sgir/modeling_sgir.py,sha256=Id3uvoocF_QAtIxmUCc4j-rZve3uLtMB5pLhN5Bns5I,10245
|
|
124
|
+
torch_molecule/predictor/sgir/strategy.py,sha256=Zy-S_7h-4QfWwy040LbMRGvonSxuAFX9pIXHzpfmKcg,10346
|
|
125
|
+
torch_molecule/predictor/smiles_transformer/__init__.py,sha256=KViSzGOfJjPnwJAic2EsgirEqsrca4aQDQAUxnzBFFw,120
|
|
126
|
+
torch_molecule/predictor/smiles_transformer/model.py,sha256=MH7C3-Ceeo1_H-wEfsiu3zCOz9MGcJp9o3ehLXcPPJQ,13695
|
|
127
|
+
torch_molecule/predictor/smiles_transformer/modeling_transformer.py,sha256=jtrjXEsVOD-2rd9D4dPTlvPvSGXAuAt0pMK5JglSfjg,9357
|
|
128
|
+
torch_molecule/predictor/ssr/__init__.py,sha256=Ab7um5G47n7I3GSm8zjt_k1myGVjtT3bL5uwA1lP_zA,84
|
|
129
|
+
torch_molecule/predictor/ssr/model.py,sha256=AGiJjE3k1ki-zO91gVmg63ziGrTEQ9k8D0Nfgr_1kt0,12121
|
|
130
|
+
torch_molecule/predictor/ssr/modeling_ssr.py,sha256=LFDJPW8N9w47DUOItek-M0hamyM9eYWNRPHO2ukqyFM,10586
|
|
131
|
+
torch_molecule/predictor/ssr/utils.py,sha256=0n_wMREsVU9JvT-xsdghvy_HS6co5EXgZUBznMV6Few,6516
|
|
132
|
+
torch_molecule/utils/__init__.py,sha256=zzpH0OVmv88RpChljLCvHt3ZBfT1WUexb_0wBjjdX2Q,778
|
|
133
|
+
torch_molecule/utils/checker.py,sha256=sJTMqtK1C6obCWHothrOthSkenewMkB2GjeOt1_rzdI,5877
|
|
134
|
+
torch_molecule/utils/checkpoint.py,sha256=x7MT27wik2BweDdgycpw2EUJ_Q2OriSERmF4YKb6K0s,12877
|
|
135
|
+
torch_molecule/utils/format.py,sha256=acLXbqz2fYvtMqH-wt1HKDHIEUml7wLwIiYHwoGsGuo,4271
|
|
136
|
+
torch_molecule/utils/hf.py,sha256=c6A9HLB49jBcoffYvYHjBl4Imv608ttqMdq7hoQZQ7M,6603
|
|
137
|
+
torch_molecule/utils/search.py,sha256=WKXu59AnYPYhLuQbkCyrk4sK5OkfSU9rewaddnQflbo,2193
|
|
138
|
+
torch_molecule/utils/generic/metrics.py,sha256=ZbHuuJkYApwLU27cHMxWSjZBXEVjaIG_v-2xdGzdSvo,19091
|
|
139
|
+
torch_molecule/utils/generic/pseudo_tasks.py,sha256=Eg7m7BBz0yWG8-178FvVN-KSF0Oo3gnbNK1YMjFV_7s,335
|
|
140
|
+
torch_molecule/utils/generic/weights.py,sha256=Cbq1wGFlddhUc7KklHzHOLL2UPzk8Fk-es9ysb4IFeo,1618
|
|
141
|
+
torch_molecule/utils/graph/features.py,sha256=Oclw2qFzoWNSfva04lXNKiOGodevkSP-u7ijTF523p4,7187
|
|
142
|
+
torch_molecule/utils/graph/graph_from_smiles.py,sha256=ZtaGQvWh-H7waOyq2DphmALaRZuHMzwtOdPI4ZLrkLs,4650
|
|
143
|
+
torch_molecule/utils/graph/graph_to_smiles.py,sha256=zZJJ_7Pl_uurZeasfU8r3OZk1FifXVJ1kmCRuWgVtNI,10313
|
|
144
|
+
torch_molecule-0.1.0.dev2.dist-info/licenses/LICENSE,sha256=OJ0AZSqup6hw4RKMld9xcVgPNHhWs5k_igiQ8aHPCa4,1066
|
|
145
|
+
torch_molecule-0.1.0.dev2.dist-info/METADATA,sha256=caK92UxLFVdPUviCPGWmfa62BWFCCStxq9bYyjgWKww,10371
|
|
146
|
+
torch_molecule-0.1.0.dev2.dist-info/WHEEL,sha256=_zCd3N1l69ArxyTb8rzEoP9TpbYXkqRFSNOD5OuxnTs,91
|
|
147
|
+
torch_molecule-0.1.0.dev2.dist-info/top_level.txt,sha256=ena70_xc7XXNHZOdXhLgqpgyLJdWIoG9N3BLYdGhMLw,15
|
|
148
|
+
torch_molecule-0.1.0.dev2.dist-info/RECORD,,
|
|
@@ -0,0 +1,21 @@
|
|
|
1
|
+
MIT License
|
|
2
|
+
|
|
3
|
+
Copyright (c) 2024 Haofei Yu
|
|
4
|
+
|
|
5
|
+
Permission is hereby granted, free of charge, to any person obtaining a copy
|
|
6
|
+
of this software and associated documentation files (the "Software"), to deal
|
|
7
|
+
in the Software without restriction, including without limitation the rights
|
|
8
|
+
to use, copy, modify, merge, publish, distribute, sublicense, and/or sell
|
|
9
|
+
copies of the Software, and to permit persons to whom the Software is
|
|
10
|
+
furnished to do so, subject to the following conditions:
|
|
11
|
+
|
|
12
|
+
The above copyright notice and this permission notice shall be included in all
|
|
13
|
+
copies or substantial portions of the Software.
|
|
14
|
+
|
|
15
|
+
THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR
|
|
16
|
+
IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY,
|
|
17
|
+
FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE
|
|
18
|
+
AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER
|
|
19
|
+
LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM,
|
|
20
|
+
OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE
|
|
21
|
+
SOFTWARE.
|
|
@@ -0,0 +1 @@
|
|
|
1
|
+
torch_molecule
|