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VicenteAlex commited on
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1 Parent(s): 63d86af

Updated large model + tokenizer

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Use with tokenizer_aa--ABPE_SMILES

Files changed (26) hide show
  1. checkpoint-90000/config.json +31 -0
  2. checkpoint-90000/generation_config.json +7 -0
  3. checkpoint-90000/optimizer.pt +3 -0
  4. checkpoint-90000/pytorch_model.bin +3 -0
  5. checkpoint-90000/rng_state_0.pth +3 -0
  6. checkpoint-90000/rng_state_1.pth +3 -0
  7. checkpoint-90000/rng_state_2.pth +3 -0
  8. checkpoint-90000/rng_state_3.pth +3 -0
  9. checkpoint-90000/rng_state_4.pth +3 -0
  10. checkpoint-90000/rng_state_5.pth +3 -0
  11. checkpoint-90000/rng_state_6.pth +3 -0
  12. checkpoint-90000/rng_state_7.pth +3 -0
  13. checkpoint-90000/scheduler.pt +3 -0
  14. checkpoint-90000/special_tokens_map.json +125 -0
  15. checkpoint-90000/tokenizer.json +0 -0
  16. checkpoint-90000/tokenizer_config.json +940 -0
  17. checkpoint-90000/trainer_state.json +0 -0
  18. checkpoint-90000/training_args.bin +3 -0
  19. tokenizer_aa--ABPE_SMILES/tokenizer_ABPE_rexzyme_offset/merges.txt +881 -0
  20. tokenizer_aa--ABPE_SMILES/tokenizer_ABPE_rexzyme_offset/special_tokens_map.json +37 -0
  21. tokenizer_aa--ABPE_SMILES/tokenizer_ABPE_rexzyme_offset/tokenizer.json +1744 -0
  22. tokenizer_aa--ABPE_SMILES/tokenizer_ABPE_rexzyme_offset/tokenizer_config.json +11 -0
  23. tokenizer_aa--ABPE_SMILES/tokenizer_ABPE_rexzyme_offset/vocab.json +733 -0
  24. tokenizer_aa--ABPE_SMILES/tokenizer_aa/special_tokens_map.json +125 -0
  25. tokenizer_aa--ABPE_SMILES/tokenizer_aa/tokenizer.json +0 -0
  26. tokenizer_aa--ABPE_SMILES/tokenizer_aa/tokenizer_config.json +938 -0
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1110
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1111
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1112
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1113
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1114
+ "% 1",
1115
+ "%1 1",
1116
+ "% 1",
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1118
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1119
+ "%1 3",
1120
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1121
+ "%1 4",
1122
+ "% 1",
1123
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1124
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1125
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1126
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1127
+ "%1 7",
1128
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1129
+ "%1 8",
1130
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1131
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1132
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+ "% 2",
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1136
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+ "% 2",
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1142
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1143
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1147
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1151
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1152
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1153
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1154
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+ "%3 1",
1156
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1157
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1158
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1159
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1160
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1162
+ "% 3",
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1164
+ "% 3",
1165
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1166
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1167
+ "%3 7",
1168
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1169
+ "%3 8",
1170
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1171
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1172
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1173
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1174
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1175
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1176
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1177
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1178
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1179
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1180
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1182
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1183
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1188
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1189
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1190
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1191
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1192
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1193
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1194
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1195
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1196
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1197
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1198
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1199
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1200
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1201
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1202
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1203
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1206
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1207
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1210
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1211
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1212
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1213
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1214
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1215
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1216
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1217
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1218
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1219
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1220
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1221
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1222
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1223
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1224
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1225
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1231
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1234
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1238
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1241
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1242
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1243
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1244
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1245
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1246
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1247
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1248
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1249
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1250
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1251
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1252
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1253
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1254
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1255
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1256
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1257
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1259
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1260
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1261
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1262
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1263
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1264
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1265
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1266
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1269
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1270
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1271
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1272
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1274
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1275
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1276
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1277
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1278
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1279
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+ "[A s",
1281
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1282
+ "[AsH 2",
1283
+ "[AsH2 ]",
1284
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1285
+ "[C r",
1286
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1287
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1288
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1289
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1290
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1291
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1292
+ "[Cr+ 3",
1293
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1294
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1296
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1297
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1298
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1299
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1300
+ "[Li+ ]",
1301
+ "[ 9",
1302
+ "[9 *",
1303
+ "[9* ]",
1304
+ "[ 8",
1305
+ "[8 *",
1306
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1307
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1308
+ "[7 *",
1309
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1310
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1311
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1312
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1313
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1314
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1315
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1316
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1317
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1318
+ "[Mg ]",
1319
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1320
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1321
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1322
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1323
+ "[N@H +",
1324
+ "[N@H+ ]",
1325
+ "[ S",
1326
+ "[S i",
1327
+ "[Si ]",
1328
+ "[ W",
1329
+ "[W ]",
1330
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1331
+ "[S -",
1332
+ "[S- -",
1333
+ "[S-- ]",
1334
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1335
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1336
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1337
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1338
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1339
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1340
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1341
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1342
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1343
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1344
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1345
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1346
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1347
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1348
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1349
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1350
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1351
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1352
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1353
+ "[Se- ]",
1354
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1355
+ "[C H",
1356
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1357
+ "[CH- ]",
1358
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1359
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1360
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1361
+ "[Co+ 3",
1362
+ "[Co+3 ]",
1363
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1364
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1365
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1366
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1367
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1368
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1369
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1370
+ "[P+ ]",
1371
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+ "[C o",
1373
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1374
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1375
+ "[Co++ ]",
1376
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+ "[N i",
1378
+ "[Ni -",
1379
+ "[Ni- ]",
1380
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1381
+ "[O H",
1382
+ "[OH -",
1383
+ "[OH- ]",
1384
+ "[ P",
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+ "[P H",
1386
+ "[PH 2",
1387
+ "[PH2 ]",
1388
+ "[ O",
1389
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1390
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1391
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1392
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1393
+ "[ C",
1394
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1395
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1396
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1397
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1398
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1399
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1400
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1401
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1402
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1403
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1404
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1405
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1406
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1407
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1408
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1409
+ "= O)",
1410
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1411
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1412
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1413
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1414
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1415
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1416
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1417
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1418
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1419
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1420
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1421
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1422
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1423
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1424
+ "[C@@ H](",
1425
+ "H] 1",
1426
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1427
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1428
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1429
+ "+ ]",
1430
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1431
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1432
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1433
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1434
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1435
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1436
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1437
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1438
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1439
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1440
+ "H] 2",
1441
+ "COP(=O)([O-]) OP(=O)([O-])",
1442
+ "> >",
1443
+ "[C@@ H]1O",
1444
+ ". O",
1445
+ "= C",
1446
+ "H +]",
1447
+ ".[ H+]",
1448
+ "c c",
1449
+ "[O-]) [C@@H](O)",
1450
+ "N )",
1451
+ "[C@H]( COP(=O)([O-])OP(=O)([O-])",
1452
+ "nc 3",
1453
+ "O C",
1454
+ "N c1nc",
1455
+ "[ n",
1456
+ "N H",
1457
+ "c( N)",
1458
+ "nc 2",
1459
+ "H] 3",
1460
+ "c(N) nc",
1461
+ "* )",
1462
+ "[O-])[C@@H](O) [C@H]1O",
1463
+ "3 +]",
1464
+ "NH 3+]",
1465
+ "c1nc n2",
1466
+ "nc2 c1ncn2",
1467
+ "nc2c1ncn2 [C@@H]1O",
1468
+ "[C@ H]2",
1469
+ "Nc1nc nc2c1ncn2[C@@H]1O",
1470
+ "C( C)",
1471
+ "= O",
1472
+ "C(=O) [O-]",
1473
+ "CC CC",
1474
+ "[C@@ H]2",
1475
+ "N C(=O)",
1476
+ "CC /",
1477
+ "nc 5",
1478
+ "( C)",
1479
+ "C =",
1480
+ ") [C@H](O)",
1481
+ "C(=O) N",
1482
+ "c (=O)",
1483
+ "C(=O) [O-])",
1484
+ ".O =",
1485
+ "O) [C@@H](O)",
1486
+ ". Nc1ncnc2c1ncn2[C@@H]1O",
1487
+ "[C@@H]2 O",
1488
+ "[ NH3+]",
1489
+ "[C@H]2 O)",
1490
+ "[C@@ H]1",
1491
+ "([O-]) ([O-])",
1492
+ "P ([O-])([O-])",
1493
+ "C( *)",
1494
+ "CC (=O)",
1495
+ "n2 c",
1496
+ "nc3 2",
1497
+ "[NH3+] )",
1498
+ "c1 cc",
1499
+ "n2c nc3",
1500
+ "c(=O) [n",
1501
+ "C(C) =C",
1502
+ "[C@ H]1",
1503
+ "[C@H]1O [C@@H](",
1504
+ "[C@@H]2O [C@H](COP(=O)([O-])OP(=O)([O-])",
1505
+ "[C@ H]3",
1506
+ "n2cnc3 c(N)nc",
1507
+ "* N",
1508
+ "n2cnc3c(N)nc nc32",
1509
+ ".O= P([O-])([O-])",
1510
+ ".[H+] .[H+]",
1511
+ "O [C@@H](",
1512
+ "[C@H]1O[C@@H]( n2cnc3c(N)ncnc32",
1513
+ "[C@H]1O[C@@H](n2cnc3c(N)ncnc32 )[C@H](O)",
1514
+ "O[C@@H]( n",
1515
+ "C= C(",
1516
+ "[C@@ H]3",
1517
+ "C(*) =O",
1518
+ ".Nc1ncnc2c1ncn2[C@@H]1O [C@H](COP(=O)([O-])OP(=O)([O-])",
1519
+ "( [C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])",
1520
+ "CC/ C(C)=C",
1521
+ "[C@H]( [NH3+])",
1522
+ "*N [C@@H](",
1523
+ "4 c",
1524
+ "[C@H]3 O[C@@H](n",
1525
+ "4c nc5",
1526
+ "O)[C@@H](O) [C@H]2O)",
1527
+ "F e",
1528
+ "[C@H]3O[C@@H](n 4cnc5",
1529
+ "c(N)nc nc5",
1530
+ "c(N)ncnc5 4",
1531
+ "[C@H]3O[C@@H](n4cnc5 c(N)ncnc54",
1532
+ "OC [C@H]3O[C@@H](n4cnc5c(N)ncnc54",
1533
+ "OP(=O)([O-]) [O-])[C@@H](O)[C@H]1O",
1534
+ "OP(=O)([O-]) [O-])",
1535
+ "[C@H]( C",
1536
+ "([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-]) OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54",
1537
+ "[C@@H]3 O)[C@@H](O)[C@H]2O)",
1538
+ "CC/ C=C(",
1539
+ "C) CC/C=C(",
1540
+ "OC [C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)",
1541
+ "C 1",
1542
+ "C(=O)N CC",
1543
+ "c 2",
1544
+ "[C@H]( COP(=O)([O-])",
1545
+ "/ CC/C(C)=C",
1546
+ "[C@@H]( CC",
1547
+ "CC (C)",
1548
+ "CC [C@H]([NH3+])",
1549
+ "[n H]",
1550
+ ".[ NH3+]",
1551
+ "c(=O)[n H]1",
1552
+ ".O =C",
1553
+ "C [C@H](O)",
1554
+ ">> *",
1555
+ "* ]",
1556
+ ".Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])OP(=O)([O-]) OP(=O)([O-])[O-])[C@@H](O)[C@H]1O",
1557
+ "/CC/C(C)=C /CC/C(C)=C",
1558
+ "O [C@@H]1",
1559
+ "CC 1",
1560
+ "OP(=O)([O-]) O",
1561
+ "O [C@H]1",
1562
+ ">> O",
1563
+ "C S",
1564
+ "C(*)=O .",
1565
+ "Fe +",
1566
+ ".[ Fe+",
1567
+ "[n +]",
1568
+ "CC NC(=O)",
1569
+ "c(=O)[n H]",
1570
+ "C O)",
1571
+ ".O=P([O-])([O-]) O",
1572
+ "c1cc c",
1573
+ "OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O) [C@@H]1",
1574
+ "2 c(",
1575
+ "C1 =C",
1576
+ "[C@H]( OP(=O)([O-])[O-])",
1577
+ "( *)",
1578
+ "COP(=O)([O-])OP(=O)([O-]) OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1",
1579
+ "OP(=O)([O-]) [O-]",
1580
+ "CC C",
1581
+ "[O-])[C@@H](O) [C@H]2O)",
1582
+ ".O=P([O-])([O-]) OP(=O)([O-])O",
1583
+ "/ C)CC/C=C(",
1584
+ "(=O) [O-]",
1585
+ "Nc1nc 2c(",
1586
+ "([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54 )[C@H](O)",
1587
+ "OP (*)",
1588
+ "NC(=O) c1ccc",
1589
+ "Nc1ncnc2c1ncn2[C@@H]1O [C@H](COP(=O)([O-])OP(=O)([O-])",
1590
+ "C =C",
1591
+ "([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O) [C@@H]3O)[C@@H](O)[C@H]2O)",
1592
+ "NC(=O) C1=C",
1593
+ "NC(=O)C1=C N",
1594
+ "CCCC CCCC",
1595
+ "C= CC1",
1596
+ "NC(=O)c1ccc [n+]",
1597
+ "C OP(*)",
1598
+ ".O >>",
1599
+ ". C",
1600
+ "O[C@@H]1 COP(*)",
1601
+ ".Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])OP(=O)([O-]) [O-])[C@@H](O)[C@H]1O",
1602
+ "O[C@@H]1COP(*) (=O)[O-]",
1603
+ "n (",
1604
+ ") [C@H](OP(=O)([O-])[O-])",
1605
+ "([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54 )[C@H](OP(=O)([O-])[O-])",
1606
+ "[C@@H](O) [C@H](",
1607
+ "[C@H](C O)[C@@H](O)",
1608
+ "[ S",
1609
+ "([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)([O-])[O-]) [C@@H]3O)[C@@H](O)[C@H]2O)",
1610
+ "/C)CC/C=C( /C)CC/C=C(",
1611
+ "= C(",
1612
+ "[C@@H](CC C(=O)[O-])",
1613
+ "[ Fe",
1614
+ "c( O)",
1615
+ ".O=C ([O-])",
1616
+ "C[C@H](O) [C@@H](",
1617
+ "[C@@H]( C)",
1618
+ "C(=O)NCC S",
1619
+ "C(=O)NCC C(=O)NCCS",
1620
+ "[ N",
1621
+ "[C@H](COP(=O)([O-]) [O-])[C@@H](O)[C@H]1O",
1622
+ "] .[Fe+",
1623
+ "CC(=O) [O-])",
1624
+ "*] )",
1625
+ "[C@H](O) [C@H](O)",
1626
+ "C)CC/C=C( \\",
1627
+ "C(=O)[O-]) C",
1628
+ "c c1",
1629
+ "n 1",
1630
+ "[N +]",
1631
+ "O[C@H]1 [C@@H](O)[C@H](",
1632
+ "C N",
1633
+ "[C@ ]",
1634
+ "c 3",
1635
+ ".[H+].[H+] .[H+].[H+]",
1636
+ "[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O) [C@@H]1O",
1637
+ "P (=O)([O-])",
1638
+ "O [C@H](CO)[C@@H](O)",
1639
+ ".Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O >>",
1640
+ "/ C=C",
1641
+ "CC(=O) N",
1642
+ "OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O) [C@@H]1O",
1643
+ "[C@H]( C)",
1644
+ "c1 c",
1645
+ "C(*) =O)",
1646
+ "COP(=O)([O-]) [O-]",
1647
+ "*N[C@@H]( CS",
1648
+ "P(=O)([O-]) OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O",
1649
+ "[O-])[C@@H](O)[C@H]2O) c(=O)[nH]1",
1650
+ "N) =O)",
1651
+ "2 )",
1652
+ "C(=O)[O-] >>",
1653
+ "CC(C) (",
1654
+ "C(C) (C)",
1655
+ "COP(=O)([O-]) [O-])",
1656
+ "[S +]",
1657
+ "[S+] (",
1658
+ "OP(=O)([O-]) OC",
1659
+ "C O",
1660
+ "C(=O)[O-])C [C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O",
1661
+ "[S+]( CC[C@H]([NH3+])",
1662
+ "[S+](CC[C@H]([NH3+]) C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O",
1663
+ "( O)",
1664
+ "CC C(=O)[O-])",
1665
+ "1 *]",
1666
+ "c1 [nH]",
1667
+ "nc n2",
1668
+ "OP(=O)([O-]) [O-])[C@@H](O)",
1669
+ "C [C@H](",
1670
+ "Nc1nc2c( ncn2",
1671
+ "= P([O-])([O-])",
1672
+ "[C@H](O) C(C)(C)",
1673
+ "CCNC(=O) CCNC(=O)",
1674
+ "S CCNC(=O)CCNC(=O)",
1675
+ "SCCNC(=O)CCNC(=O) [C@H](O)C(C)(C)",
1676
+ ") C(*)=O.",
1677
+ "c( C)",
1678
+ "SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C) COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1",
1679
+ "C(=O)[O-] .",
1680
+ "C)CC/C=C(\\ C)CC/C=C(\\",
1681
+ "SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1 OP(=O)([O-])[O-]",
1682
+ "[Fe +]",
1683
+ "CC (",
1684
+ ".[ 1*]",
1685
+ "CC(C)( COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1",
1686
+ "[C@H](C S",
1687
+ "=C ([O-])",
1688
+ "[C@@ ]",
1689
+ "CC[C@H]([NH3+]) C(=O)",
1690
+ "[C@H](CS CC[C@H]([NH3+])C(=O)",
1691
+ "[C@H](CSCC[C@H]([NH3+])C(=O) [O-])[C@@H](O)[C@H]1O",
1692
+ "Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])OP(=O)([O-]) OP(=O)([O-])[O-])[C@@H](O)[C@H]1O",
1693
+ "([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O) c1",
1694
+ "NC(=O)c1ccc[n+] ([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1",
1695
+ "OP(=O)([O-])[O-])[C@@H](O) C(=O)NCCC(=O)NCCS",
1696
+ "CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1 OP(=O)([O-])[O-])[C@@H](O)C(=O)NCCC(=O)NCCS",
1697
+ ".Nc1ncnc2c1ncn2[C@@H]1O [C@H](CSCC[C@H]([NH3+])C(=O)[O-])[C@@H](O)[C@H]1O",
1698
+ "\\ CC/C(C)=C",
1699
+ ".[H+] >>",
1700
+ "C c1c",
1701
+ "CC(=O) [O-]",
1702
+ ".C [S+](CC[C@H]([NH3+])C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O",
1703
+ "NC(=O)C1=CN ([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)",
1704
+ "OP(=O)([O-]) OP(=O)([O-])OC",
1705
+ "CC(=O)N [C@H]1",
1706
+ "/CC/C(C)=C/CC/C(C)=C /CC/C(C)=C/CC/C(C)=C",
1707
+ "*N [C@H](",
1708
+ "O 1",
1709
+ "NC(=O)C1=CN([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O) C=CC1",
1710
+ "=O) O[C@@H]1COP(*)(=O)[O-]",
1711
+ "C[C@H](O)[C@@H]( COP(=O)([O-])OP(=O)([O-])",
1712
+ ".O=P([O-])([O-])O .[H+]",
1713
+ ".Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O .[H+]",
1714
+ ".Nc1ncnc2c1ncn2[C@@H]1O [C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O",
1715
+ "cc c(=O)[nH]",
1716
+ "O 2)",
1717
+ ") N",
1718
+ "*N[C@H]( C(*)=O)",
1719
+ "NC(=O)C1=CN ([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)([O-])[O-])[C@@H]3O)[C@@H](O)[C@H]2O)",
1720
+ "COP(=O)([O-]) O",
1721
+ "* O[C@H]1[C@@H](O)[C@H](",
1722
+ "[C@@H]2 O)",
1723
+ "*N[C@H](C(*)=O) [C@@H](C)",
1724
+ "c1 O",
1725
+ "NC(=O)c1ccc[n+] ([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)([O-])[O-])[C@@H]3O)[C@@H](O)[C@H]2O)",
1726
+ "NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)([O-])[O-])[C@@H]3O)[C@@H](O)[C@H]2O) c1",
1727
+ "NC(=O)C1=CN([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)([O-])[O-])[C@@H]3O)[C@@H](O)[C@H]2O) C=CC1",
1728
+ "Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])OP(=O)([O-]) [O-])[C@@H](O)[C@H]1O",
1729
+ "CC(C) =",
1730
+ "[C@@H]( [NH3+])",
1731
+ "\\CC/C(C)=C \\CC/C(C)=C",
1732
+ "O[C@H](CO)[C@@H](O) [C@@H]1O",
1733
+ "[C@H](O) [C@@H](O)",
1734
+ "Nc1nc2c( c(=O)[nH]1",
1735
+ "3 ].[Fe+",
1736
+ "/ C(C)=C",
1737
+ "[C@H]2 O[C@@H](n",
1738
+ "=O) [C@H](O)",
1739
+ "2 ].[Fe+",
1740
+ "[C@@H]2O [C@H](COP(=O)([O-])",
1741
+ "C(=O)N [C@@H]("
1742
+ ]
1743
+ }
1744
+ }
tokenizer_aa--ABPE_SMILES/tokenizer_ABPE_rexzyme_offset/tokenizer_config.json ADDED
@@ -0,0 +1,11 @@
 
 
 
 
 
 
 
 
 
 
 
 
1
+ {
2
+ "model_type": "bpe",
3
+ "tokenizer_class": "PreTrainedTokenizerFast",
4
+ "vocab_size": 732,
5
+ "bos_token": "<s>",
6
+ "eos_token": "</s>",
7
+ "unk_token": "<unk>",
8
+ "pad_token": "<pad>",
9
+ "mask_token": "<mask>",
10
+ "special_tokens_map_file": "special_tokens_map.json"
11
+ }
tokenizer_aa--ABPE_SMILES/tokenizer_ABPE_rexzyme_offset/vocab.json ADDED
@@ -0,0 +1,733 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ {
2
+ "[Si": 896,
3
+ "[S@@": 834,
4
+ "[C@H](CO)[C@@H](O)": 450,
5
+ "[N@@+]": 717,
6
+ "C(=O)": 269,
7
+ "NH3+]": 307,
8
+ "%37": 670,
9
+ "%36": 669,
10
+ "/CC/C(C)=C": 388,
11
+ "[2*": 770,
12
+ "C[C@H](O)": 396,
13
+ "[AsH": 875,
14
+ "C(=O)[O-])": 326,
15
+ "K": 220,
16
+ "NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)([O-])[O-])[C@@H]3O)[C@@H](O)[C@H]2O)c1": 569,
17
+ "[Fe": 456,
18
+ "[N@@H": 863,
19
+ "(": 192,
20
+ "COP(=O)([O-])[O-]": 489,
21
+ "[Na": 751,
22
+ "[SeH-]": 678,
23
+ "[In+": 855,
24
+ "[Co++]": 724,
25
+ ".[Fe+": 409,
26
+ "C)CC/C=C(\\": 469,
27
+ "[SeH]": 685,
28
+ "([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)": 434,
29
+ "OP(=O)([O-])[O-])[C@@H](O)C(=O)NCCC(=O)NCCS": 538,
30
+ "[Zn": 841,
31
+ "[Co-3]": 626,
32
+ "[H]": 590,
33
+ "[Fe-3]": 631,
34
+ "[O]": 683,
35
+ "Br": 613,
36
+ ".[H+]>>": 542,
37
+ "C(=O)NCC": 385,
38
+ "CC(": 526,
39
+ "[C@H](COP(=O)([O-])OP(=O)([O-])": 294,
40
+ "[Co+2]": 625,
41
+ "[N@H+]": 711,
42
+ "[Pb": 818,
43
+ "<unk>": 2,
44
+ "[7*]": 706,
45
+ "T": 228,
46
+ "[C@H](C)": 486,
47
+ "[n-": 750,
48
+ "[Fe-]": 638,
49
+ "N)": 293,
50
+ ".O>>": 441,
51
+ "[7*": 889,
52
+ "[Fe+4]": 694,
53
+ "[O+": 815,
54
+ "[C@@H](CC": 389,
55
+ "CCCCCCCC": 437,
56
+ "4": 203,
57
+ "[Cr+3]": 701,
58
+ "I": 219,
59
+ "[C@H]1": 345,
60
+ "[Na+]": 593,
61
+ "[Co+": 800,
62
+ "=O)[C@H](O)": 581,
63
+ "COP(=O)([O-])[O-])": 498,
64
+ "NC(=O)C1=CN": 436,
65
+ "[O-": 735,
66
+ "n1": 472,
67
+ ".": 197,
68
+ "2c(": 417,
69
+ "c1": 270,
70
+ ".O=": 327,
71
+ "[PH]": 674,
72
+ "[C": 250,
73
+ "[C@": 251,
74
+ "H+]": 289,
75
+ "[AsH2]": 699,
76
+ "[C-]": 609,
77
+ "[CH2-": 907,
78
+ "OP(=O)([O-])[O-]": 422,
79
+ "[Rb+]": 642,
80
+ "[Mn": 790,
81
+ "[Se-]": 719,
82
+ "C(": 275,
83
+ "[CH-]": 720,
84
+ "nc5": 320,
85
+ "[S+](CC[C@H]([NH3+])C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O": 505,
86
+ "[S@+": 860,
87
+ "[NH2+]": 591,
88
+ ")[C@H](OP(=O)([O-])[O-])": 447,
89
+ "|": 247,
90
+ "[C@H](CSCC[C@H]([NH3+])C(=O)[O-])[C@@H](O)[C@H]1O": 534,
91
+ "[3": 774,
92
+ "[B-]": 716,
93
+ "[Li": 882,
94
+ "[cH-]": 688,
95
+ "M": 222,
96
+ "n2c": 338,
97
+ "C(=O)[O-])C": 470,
98
+ "[S@]": 620,
99
+ "[C@H]3O[C@@H](n": 367,
100
+ "[Co+3": 905,
101
+ "[S@+]": 689,
102
+ ".O=C([O-])": 458,
103
+ "[Mg+": 813,
104
+ "%3": 830,
105
+ "[Mg+2": 821,
106
+ "c1c": 487,
107
+ "[c-]": 679,
108
+ "[3*]": 604,
109
+ "[Co+2": 801,
110
+ "Z": 230,
111
+ "\\CC/C(C)=C\\CC/C(C)=C": 574,
112
+ "%21": 654,
113
+ "[CH2+]": 731,
114
+ "[Mg]": 709,
115
+ ".[H+]": 290,
116
+ "CCCC": 316,
117
+ "[6": 890,
118
+ "%31": 664,
119
+ "[C@@]": 531,
120
+ "CC(C)(": 496,
121
+ "[S@@+": 835,
122
+ "[Se-": 903,
123
+ ".[NH3+]": 393,
124
+ "[Cr": 877,
125
+ "c1ncn2": 308,
126
+ "c1nc": 278,
127
+ "C(=O)[O-]>>": 495,
128
+ "[Ca": 771,
129
+ "O[C@H]1[C@@H](O)[C@H](": 474,
130
+ "[As": 807,
131
+ "OP": 263,
132
+ "[S+](": 500,
133
+ "[Rb": 825,
134
+ "i": 240,
135
+ "[W]": 713,
136
+ ")N": 560,
137
+ "[8": 886,
138
+ "[Co-4": 811,
139
+ "H": 218,
140
+ "O)": 249,
141
+ "[Mg": 781,
142
+ "%35": 668,
143
+ "[NH3+": 743,
144
+ "c(=O)[n": 343,
145
+ "CC(=O)N[C@H]1": 548,
146
+ "[3*": 775,
147
+ "c1[nH]": 509,
148
+ "P(=O)([O-])": 480,
149
+ "[Mn]": 702,
150
+ "O[C@@H]1COP(*)": 443,
151
+ "[Fe+": 757,
152
+ "[Cl-": 799,
153
+ "[K+": 755,
154
+ "C[C@H](O)[C@@H](": 459,
155
+ "[*:": 838,
156
+ "[Hg+]": 730,
157
+ "%19": 652,
158
+ "[AsH2": 876,
159
+ "[S--": 898,
160
+ "O[C@H](CO)[C@@H](O)[C@@H]1O": 575,
161
+ "[Sb": 857,
162
+ "[S": 451,
163
+ "COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1": 421,
164
+ "[4*": 777,
165
+ "[N@+": 745,
166
+ "H]1O": 271,
167
+ "[*": 837,
168
+ "[Cl+2": 866,
169
+ "[Fe]": 595,
170
+ "cc1": 471,
171
+ "l": 241,
172
+ "[C@H]1O[C@@H](": 346,
173
+ "NH": 299,
174
+ "[C-": 784,
175
+ "[NH+]": 601,
176
+ "-]": 253,
177
+ "W": 229,
178
+ "[PH": 836,
179
+ "C": 216,
180
+ "[Se]": 621,
181
+ "[9": 884,
182
+ "%22": 655,
183
+ "5": 204,
184
+ "[Fe+3": 786,
185
+ "[C@@H](CCC(=O)[O-])": 455,
186
+ "[Ni-2]": 695,
187
+ "[OH-]": 726,
188
+ "c(": 279,
189
+ "cc": 291,
190
+ "=O": 314,
191
+ "%11": 644,
192
+ "/C(C)=C": 579,
193
+ "P(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O": 491,
194
+ "[Co-": 763,
195
+ "*N[C@H](C(*)=O)": 561,
196
+ "3].[Fe+": 578,
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+ "[7": 888,
198
+ "[Mo]": 641,
199
+ "ncn2": 510,
200
+ "[F-]": 615,
201
+ ".Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O.[H+]": 556,
202
+ ".Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O": 399,
203
+ "NC(=O)c1ccc[n+]": 439,
204
+ "[5": 892,
205
+ "[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)": 356,
206
+ ">>": 285,
207
+ "c(O)": 457,
208
+ "[Fe+2": 787,
209
+ "([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1": 536,
210
+ "[Cd+": 804,
211
+ "OP(=O)([O-])OC": 501,
212
+ "[Mg-2]": 608,
213
+ "SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]": 524,
214
+ "/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C": 549,
215
+ "CC1": 402,
216
+ "[CH2": 906,
217
+ "[Z": 840,
218
+ "([O-])([O-])": 334,
219
+ ".Nc1ncnc2c1ncn2[C@@H]1O": 329,
220
+ ">>*": 397,
221
+ "C)": 273,
222
+ "[Br-]": 629,
223
+ "%15": 648,
224
+ "</s>": 1,
225
+ "[*-": 852,
226
+ "[H": 737,
227
+ ")[C@H](O)": 323,
228
+ "[NH+": 768,
229
+ "[Mg+2]": 639,
230
+ "CC": 261,
231
+ "[n": 298,
232
+ "[S@@+]": 673,
233
+ "[Pb+2": 820,
234
+ "[n+]": 410,
235
+ "[nH+": 822,
236
+ "[N+": 753,
237
+ "[OH2+": 914,
238
+ "nc2c1ncn2": 309,
239
+ "OP(=O)([O-])[O-])": 377,
240
+ "#version:": 732,
241
+ "[1": 766,
242
+ "[Se": 797,
243
+ "H]2": 283,
244
+ "NC(=O)C1=C": 435,
245
+ "CO": 502,
246
+ "[C@]": 476,
247
+ "[B-": 899,
248
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tokenizer_aa--ABPE_SMILES/tokenizer_aa/special_tokens_map.json ADDED
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tokenizer_aa--ABPE_SMILES/tokenizer_aa/tokenizer.json ADDED
The diff for this file is too large to render. See raw diff
 
tokenizer_aa--ABPE_SMILES/tokenizer_aa/tokenizer_config.json ADDED
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