Spaces:
Running
Running
Commit
•
369d8de
1
Parent(s):
acfb17d
Upload accessing_the_data.ipynb
Browse files- accessing_the_data.ipynb +8 -1014
accessing_the_data.ipynb
CHANGED
|
@@ -17,7 +17,7 @@
|
|
| 17 |
},
|
| 18 |
{
|
| 19 |
"cell_type": "code",
|
| 20 |
-
"execution_count":
|
| 21 |
"metadata": {},
|
| 22 |
"outputs": [],
|
| 23 |
"source": [
|
|
@@ -35,7 +35,7 @@
|
|
| 35 |
},
|
| 36 |
{
|
| 37 |
"cell_type": "code",
|
| 38 |
-
"execution_count":
|
| 39 |
"metadata": {},
|
| 40 |
"outputs": [],
|
| 41 |
"source": [
|
|
@@ -63,23 +63,9 @@
|
|
| 63 |
},
|
| 64 |
{
|
| 65 |
"cell_type": "code",
|
| 66 |
-
"execution_count":
|
| 67 |
"metadata": {},
|
| 68 |
-
"outputs": [
|
| 69 |
-
{
|
| 70 |
-
"data": {
|
| 71 |
-
"text/plain": [
|
| 72 |
-
"IterableDataset({\n",
|
| 73 |
-
" features: ['cid', 'state', 'pubchem-inchi', 'pubchem-charge', 'pubchem-version', 'name', 'coordinates', 'atomic-numbers', 'atom-count', 'heavy-atom-count', 'core-electrons', 'bond-order', 'connection-indices', 'formula', 'version', 'obabel-inchi', 'pm6-obabel-canonical-smiles', 'charge', 'energy-beta-gap', 'energy-beta-homo', 'energy-beta-lumo', 'energy-alpha-gap', 'energy-alpha-homo', 'energy-alpha-lumo', 'total-energy', 'homos', 'orbital-energies', 'mo-count', 'basis-count', 'multiplicity', 'molecular-mass', 'number-of-atoms', 'lowdin-partial-charges', 'mulliken-partial-charges', 'dipole-moment', 'pubchem-multiplicity', 'pubchem-obabel-canonical-smiles', 'pubchem-isomeric-smiles', 'pubchem-molecular-weight', 'pubchem-molecular-formula'],\n",
|
| 74 |
-
" n_shards: 430\n",
|
| 75 |
-
"})"
|
| 76 |
-
]
|
| 77 |
-
},
|
| 78 |
-
"execution_count": 5,
|
| 79 |
-
"metadata": {},
|
| 80 |
-
"output_type": "execute_result"
|
| 81 |
-
}
|
| 82 |
-
],
|
| 83 |
"source": [
|
| 84 |
"# load the dataset\n",
|
| 85 |
"hub_dataset = load_dataset(path=path,\n",
|
|
@@ -135,59 +121,9 @@
|
|
| 135 |
},
|
| 136 |
{
|
| 137 |
"cell_type": "code",
|
| 138 |
-
"execution_count":
|
| 139 |
"metadata": {},
|
| 140 |
-
"outputs": [
|
| 141 |
-
{
|
| 142 |
-
"data": {
|
| 143 |
-
"text/plain": [
|
| 144 |
-
"['cid',\n",
|
| 145 |
-
" 'state',\n",
|
| 146 |
-
" 'pubchem-inchi',\n",
|
| 147 |
-
" 'pubchem-charge',\n",
|
| 148 |
-
" 'pubchem-version',\n",
|
| 149 |
-
" 'name',\n",
|
| 150 |
-
" 'coordinates',\n",
|
| 151 |
-
" 'atomic-numbers',\n",
|
| 152 |
-
" 'atom-count',\n",
|
| 153 |
-
" 'heavy-atom-count',\n",
|
| 154 |
-
" 'core-electrons',\n",
|
| 155 |
-
" 'bond-order',\n",
|
| 156 |
-
" 'connection-indices',\n",
|
| 157 |
-
" 'formula',\n",
|
| 158 |
-
" 'version',\n",
|
| 159 |
-
" 'obabel-inchi',\n",
|
| 160 |
-
" 'pm6-obabel-canonical-smiles',\n",
|
| 161 |
-
" 'charge',\n",
|
| 162 |
-
" 'energy-beta-gap',\n",
|
| 163 |
-
" 'energy-beta-homo',\n",
|
| 164 |
-
" 'energy-beta-lumo',\n",
|
| 165 |
-
" 'energy-alpha-gap',\n",
|
| 166 |
-
" 'energy-alpha-homo',\n",
|
| 167 |
-
" 'energy-alpha-lumo',\n",
|
| 168 |
-
" 'total-energy',\n",
|
| 169 |
-
" 'homos',\n",
|
| 170 |
-
" 'orbital-energies',\n",
|
| 171 |
-
" 'mo-count',\n",
|
| 172 |
-
" 'basis-count',\n",
|
| 173 |
-
" 'multiplicity',\n",
|
| 174 |
-
" 'molecular-mass',\n",
|
| 175 |
-
" 'number-of-atoms',\n",
|
| 176 |
-
" 'lowdin-partial-charges',\n",
|
| 177 |
-
" 'mulliken-partial-charges',\n",
|
| 178 |
-
" 'dipole-moment',\n",
|
| 179 |
-
" 'pubchem-multiplicity',\n",
|
| 180 |
-
" 'pubchem-obabel-canonical-smiles',\n",
|
| 181 |
-
" 'pubchem-isomeric-smiles',\n",
|
| 182 |
-
" 'pubchem-molecular-weight',\n",
|
| 183 |
-
" 'pubchem-molecular-formula']"
|
| 184 |
-
]
|
| 185 |
-
},
|
| 186 |
-
"execution_count": 13,
|
| 187 |
-
"metadata": {},
|
| 188 |
-
"output_type": "execute_result"
|
| 189 |
-
}
|
| 190 |
-
],
|
| 191 |
"source": [
|
| 192 |
"# print the column names\n",
|
| 193 |
"hub_dataset.column_names"
|
|
@@ -205,951 +141,9 @@
|
|
| 205 |
},
|
| 206 |
{
|
| 207 |
"cell_type": "code",
|
| 208 |
-
"execution_count":
|
| 209 |
"metadata": {},
|
| 210 |
-
"outputs": [
|
| 211 |
-
{
|
| 212 |
-
"data": {
|
| 213 |
-
"text/plain": [
|
| 214 |
-
"[{'cid': 1,\n",
|
| 215 |
-
" 'state': 'S0',\n",
|
| 216 |
-
" 'pubchem-inchi': 'InChI=1S/C9H17NO4/c1-7(11)14-8(5-9(12)13)6-10(2,3)4/h8H,5-6H2,1-4H3',\n",
|
| 217 |
-
" 'pubchem-charge': 0,\n",
|
| 218 |
-
" 'pubchem-version': '20160829',\n",
|
| 219 |
-
" 'name': '[email protected]',\n",
|
| 220 |
-
" 'coordinates': [4.543149670829423,\n",
|
| 221 |
-
" -2.8411897941733857,\n",
|
| 222 |
-
" -1.6418598810432616,\n",
|
| 223 |
-
" 5.164339625816055,\n",
|
| 224 |
-
" -1.776079871333543,\n",
|
| 225 |
-
" -0.8127099411272803,\n",
|
| 226 |
-
" 6.303009543349172,\n",
|
| 227 |
-
" -1.3517299020731781,\n",
|
| 228 |
-
" -0.8573999378940053,\n",
|
| 229 |
-
" 4.255369691704345,\n",
|
| 230 |
-
" -1.2926799063382324,\n",
|
| 231 |
-
" 0.08501999385276329,\n",
|
| 232 |
-
" 4.60962966603199,\n",
|
| 233 |
-
" -0.12267999112548451,\n",
|
| 234 |
-
" 0.9209899332554315,\n",
|
| 235 |
-
" 3.2824497621808693,\n",
|
| 236 |
-
" 0.5602999593942104,\n",
|
| 237 |
-
" 1.1527099164801087,\n",
|
| 238 |
-
" 3.3767697553673353,\n",
|
| 239 |
-
" 1.7012998767313179,\n",
|
| 240 |
-
" 2.2331298382255156,\n",
|
| 241 |
-
" 3.9935697106646764,\n",
|
| 242 |
-
" 1.3808998999270228,\n",
|
| 243 |
-
" 3.2894897616953807,\n",
|
| 244 |
-
" 2.881229791246801,\n",
|
| 245 |
-
" 2.7805597985320656,\n",
|
| 246 |
-
" 1.9378698595831967,\n",
|
| 247 |
-
" 5.234679620732287,\n",
|
| 248 |
-
" -0.683349950484708,\n",
|
| 249 |
-
" 2.212169839745514,\n",
|
| 250 |
-
" 6.611009521024224,\n",
|
| 251 |
-
" -0.1308399905026251,\n",
|
| 252 |
-
" 2.561759814391751,\n",
|
| 253 |
-
" 7.676599443790074,\n",
|
| 254 |
-
" -0.7797299435035565,\n",
|
| 255 |
-
" 1.7129698758981244,\n",
|
| 256 |
-
" 6.666809516973522,\n",
|
| 257 |
-
" 1.3677999008968658,\n",
|
| 258 |
-
" 2.3902798268023666,\n",
|
| 259 |
-
" 6.871359502159529,\n",
|
| 260 |
-
" -0.444549967769325,\n",
|
| 261 |
-
" 4.023889708442672,\n",
|
| 262 |
-
" 4.4186396798669705,\n",
|
| 263 |
-
" -2.4972898190777815,\n",
|
| 264 |
-
" -2.6834198055950926,\n",
|
| 265 |
-
" 3.5434197432646983,\n",
|
| 266 |
-
" -3.130939773157949,\n",
|
| 267 |
-
" -1.275939907569318,\n",
|
| 268 |
-
" 5.173619625161661,\n",
|
| 269 |
-
" -3.7428297288108783,\n",
|
| 270 |
-
" -1.6751898786439012,\n",
|
| 271 |
-
" 5.315839614871386,\n",
|
| 272 |
-
" 0.506469963304397,\n",
|
| 273 |
-
" 0.3344999757684973,\n",
|
| 274 |
-
" 2.5048198185388078,\n",
|
| 275 |
-
" -0.14947998914622534,\n",
|
| 276 |
-
" 1.4864398923099749,\n",
|
| 277 |
-
" 2.8906797905706103,\n",
|
| 278 |
-
" 1.0035699272902916,\n",
|
| 279 |
-
" 0.2186999841469097,\n",
|
| 280 |
-
" 5.252789619400259,\n",
|
| 281 |
-
" -1.7890198704060034,\n",
|
| 282 |
-
" 2.186789841567616,\n",
|
| 283 |
-
" 4.524179672197005,\n",
|
| 284 |
-
" -0.36438997361718856,\n",
|
| 285 |
-
" 3.068649777657863,\n",
|
| 286 |
-
" 7.449789460262727,\n",
|
| 287 |
-
" -0.6580899523412297,\n",
|
| 288 |
-
" 0.6238299547913445,\n",
|
| 289 |
-
" 7.7404594391760275,\n",
|
| 290 |
-
" -1.8650498648728673,\n",
|
| 291 |
-
" 1.890259863072561,\n",
|
| 292 |
-
" 8.670379371800149,\n",
|
| 293 |
-
" -0.34142997526909646,\n",
|
| 294 |
-
" 1.891069862987387,\n",
|
| 295 |
-
" 6.552169525296595,\n",
|
| 296 |
-
" 1.671489878887934,\n",
|
| 297 |
-
" 1.3366699031511258,\n",
|
| 298 |
-
" 7.59468944975336,\n",
|
| 299 |
-
" 1.8007598695576095,\n",
|
| 300 |
-
" 2.782579798388253,\n",
|
| 301 |
-
" 5.791549580395056,\n",
|
| 302 |
-
" 1.8473198661374974,\n",
|
| 303 |
-
" 2.9428997867983613,\n",
|
| 304 |
-
" 6.800889507241287,\n",
|
| 305 |
-
" -1.5241398895588907,\n",
|
| 306 |
-
" 4.229209693567309,\n",
|
| 307 |
-
" 6.113409557071307,\n",
|
| 308 |
-
" 0.06863999502835459,\n",
|
| 309 |
-
" 4.660949662319101,\n",
|
| 310 |
-
" 7.864189430232259,\n",
|
| 311 |
-
" -0.0930299932397971,\n",
|
| 312 |
-
" 4.345629685137421],\n",
|
| 313 |
-
" 'atomic-numbers': [6,\n",
|
| 314 |
-
" 6,\n",
|
| 315 |
-
" 8,\n",
|
| 316 |
-
" 8,\n",
|
| 317 |
-
" 6,\n",
|
| 318 |
-
" 6,\n",
|
| 319 |
-
" 6,\n",
|
| 320 |
-
" 8,\n",
|
| 321 |
-
" 8,\n",
|
| 322 |
-
" 6,\n",
|
| 323 |
-
" 7,\n",
|
| 324 |
-
" 6,\n",
|
| 325 |
-
" 6,\n",
|
| 326 |
-
" 6,\n",
|
| 327 |
-
" 1,\n",
|
| 328 |
-
" 1,\n",
|
| 329 |
-
" 1,\n",
|
| 330 |
-
" 1,\n",
|
| 331 |
-
" 1,\n",
|
| 332 |
-
" 1,\n",
|
| 333 |
-
" 1,\n",
|
| 334 |
-
" 1,\n",
|
| 335 |
-
" 1,\n",
|
| 336 |
-
" 1,\n",
|
| 337 |
-
" 1,\n",
|
| 338 |
-
" 1,\n",
|
| 339 |
-
" 1,\n",
|
| 340 |
-
" 1,\n",
|
| 341 |
-
" 1,\n",
|
| 342 |
-
" 1,\n",
|
| 343 |
-
" 1],\n",
|
| 344 |
-
" 'atom-count': 31,\n",
|
| 345 |
-
" 'heavy-atom-count': 14,\n",
|
| 346 |
-
" 'core-electrons': [0,\n",
|
| 347 |
-
" 0,\n",
|
| 348 |
-
" 0,\n",
|
| 349 |
-
" 0,\n",
|
| 350 |
-
" 0,\n",
|
| 351 |
-
" 0,\n",
|
| 352 |
-
" 0,\n",
|
| 353 |
-
" 0,\n",
|
| 354 |
-
" 0,\n",
|
| 355 |
-
" 0,\n",
|
| 356 |
-
" 0,\n",
|
| 357 |
-
" 0,\n",
|
| 358 |
-
" 0,\n",
|
| 359 |
-
" 0,\n",
|
| 360 |
-
" 0,\n",
|
| 361 |
-
" 0,\n",
|
| 362 |
-
" 0,\n",
|
| 363 |
-
" 0,\n",
|
| 364 |
-
" 0,\n",
|
| 365 |
-
" 0,\n",
|
| 366 |
-
" 0,\n",
|
| 367 |
-
" 0,\n",
|
| 368 |
-
" 0,\n",
|
| 369 |
-
" 0,\n",
|
| 370 |
-
" 0,\n",
|
| 371 |
-
" 0,\n",
|
| 372 |
-
" 0,\n",
|
| 373 |
-
" 0,\n",
|
| 374 |
-
" 0,\n",
|
| 375 |
-
" 0,\n",
|
| 376 |
-
" 0],\n",
|
| 377 |
-
" 'bond-order': [1,\n",
|
| 378 |
-
" 1,\n",
|
| 379 |
-
" 1,\n",
|
| 380 |
-
" 1,\n",
|
| 381 |
-
" 2,\n",
|
| 382 |
-
" 1,\n",
|
| 383 |
-
" 1,\n",
|
| 384 |
-
" 1,\n",
|
| 385 |
-
" 1,\n",
|
| 386 |
-
" 1,\n",
|
| 387 |
-
" 1,\n",
|
| 388 |
-
" 1,\n",
|
| 389 |
-
" 1,\n",
|
| 390 |
-
" 1,\n",
|
| 391 |
-
" 1,\n",
|
| 392 |
-
" 1,\n",
|
| 393 |
-
" 1,\n",
|
| 394 |
-
" 1,\n",
|
| 395 |
-
" 2,\n",
|
| 396 |
-
" 1,\n",
|
| 397 |
-
" 1,\n",
|
| 398 |
-
" 1,\n",
|
| 399 |
-
" 1,\n",
|
| 400 |
-
" 1,\n",
|
| 401 |
-
" 1,\n",
|
| 402 |
-
" 1,\n",
|
| 403 |
-
" 1,\n",
|
| 404 |
-
" 1,\n",
|
| 405 |
-
" 1,\n",
|
| 406 |
-
" 1],\n",
|
| 407 |
-
" 'connection-indices': [15,\n",
|
| 408 |
-
" 1,\n",
|
| 409 |
-
" 17,\n",
|
| 410 |
-
" 1,\n",
|
| 411 |
-
" 1,\n",
|
| 412 |
-
" 16,\n",
|
| 413 |
-
" 1,\n",
|
| 414 |
-
" 2,\n",
|
| 415 |
-
" 3,\n",
|
| 416 |
-
" 2,\n",
|
| 417 |
-
" 2,\n",
|
| 418 |
-
" 4,\n",
|
| 419 |
-
" 4,\n",
|
| 420 |
-
" 5,\n",
|
| 421 |
-
" 20,\n",
|
| 422 |
-
" 6,\n",
|
| 423 |
-
" 18,\n",
|
| 424 |
-
" 5,\n",
|
| 425 |
-
" 23,\n",
|
| 426 |
-
" 12,\n",
|
| 427 |
-
" 5,\n",
|
| 428 |
-
" 6,\n",
|
| 429 |
-
" 5,\n",
|
| 430 |
-
" 10,\n",
|
| 431 |
-
" 6,\n",
|
| 432 |
-
" 19,\n",
|
| 433 |
-
" 6,\n",
|
| 434 |
-
" 7,\n",
|
| 435 |
-
" 26,\n",
|
| 436 |
-
" 13,\n",
|
| 437 |
-
" 12,\n",
|
| 438 |
-
" 24,\n",
|
| 439 |
-
" 12,\n",
|
| 440 |
-
" 25,\n",
|
| 441 |
-
" 12,\n",
|
| 442 |
-
" 11,\n",
|
| 443 |
-
" 9,\n",
|
| 444 |
-
" 7,\n",
|
| 445 |
-
" 21,\n",
|
| 446 |
-
" 10,\n",
|
| 447 |
-
" 10,\n",
|
| 448 |
-
" 11,\n",
|
| 449 |
-
" 10,\n",
|
| 450 |
-
" 22,\n",
|
| 451 |
-
" 7,\n",
|
| 452 |
-
" 8,\n",
|
| 453 |
-
" 13,\n",
|
| 454 |
-
" 11,\n",
|
| 455 |
-
" 13,\n",
|
| 456 |
-
" 27,\n",
|
| 457 |
-
" 13,\n",
|
| 458 |
-
" 28,\n",
|
| 459 |
-
" 11,\n",
|
| 460 |
-
" 14,\n",
|
| 461 |
-
" 14,\n",
|
| 462 |
-
" 29,\n",
|
| 463 |
-
" 14,\n",
|
| 464 |
-
" 31,\n",
|
| 465 |
-
" 14,\n",
|
| 466 |
-
" 30],\n",
|
| 467 |
-
" 'formula': 'C9H17NO4',\n",
|
| 468 |
-
" 'version': '1.0',\n",
|
| 469 |
-
" 'obabel-inchi': 'InChI=1S/C9H17NO4/c1-7(11)14-8(5-9(12)13)6-10(2,3)4/h8H,5-6H2,1-4H3/t8-/m0/s1',\n",
|
| 470 |
-
" 'pm6-obabel-canonical-smiles': '[O]C(=O)C[C@@H](C[N](C)(C)C)OC(=O)C',\n",
|
| 471 |
-
" 'charge': 0,\n",
|
| 472 |
-
" 'energy-beta-gap': 4.34837933099,\n",
|
| 473 |
-
" 'energy-beta-homo': -4.60960862747,\n",
|
| 474 |
-
" 'energy-beta-lumo': -0.2612292964799998,\n",
|
| 475 |
-
" 'energy-alpha-gap': 4.34837933099,\n",
|
| 476 |
-
" 'energy-alpha-homo': -4.60960862747,\n",
|
| 477 |
-
" 'energy-alpha-lumo': -0.2612292964799998,\n",
|
| 478 |
-
" 'total-energy': -19286.973573267132,\n",
|
| 479 |
-
" 'homos': [54],\n",
|
| 480 |
-
" 'orbital-energies': [[-522.303488065215,\n",
|
| 481 |
-
" -521.209590386205,\n",
|
| 482 |
-
" -518.042185166385,\n",
|
| 483 |
-
" -517.742859930835,\n",
|
| 484 |
-
" -394.46712223881997,\n",
|
| 485 |
-
" -281.21333766072,\n",
|
| 486 |
-
" -279.556164311175,\n",
|
| 487 |
-
" -279.273165906655,\n",
|
| 488 |
-
" -279.235069967585,\n",
|
| 489 |
-
" -278.79696666828,\n",
|
| 490 |
-
" -278.7534284522,\n",
|
| 491 |
-
" -278.06770154894,\n",
|
| 492 |
-
" -277.890827546115,\n",
|
| 493 |
-
" -276.377874537335,\n",
|
| 494 |
-
" -30.082186172775,\n",
|
| 495 |
-
" -28.150177834225,\n",
|
| 496 |
-
" -27.81547779811,\n",
|
| 497 |
-
" -26.512052454215002,\n",
|
| 498 |
-
" -24.166431062905,\n",
|
| 499 |
-
" -22.0412218905,\n",
|
| 500 |
-
" -20.950045349995,\n",
|
| 501 |
-
" -20.754123377635,\n",
|
| 502 |
-
" -20.60446075986,\n",
|
| 503 |
-
" -19.681994806665003,\n",
|
| 504 |
-
" -17.831620623265,\n",
|
| 505 |
-
" -16.88738556203,\n",
|
| 506 |
-
" -15.630219572720002,\n",
|
| 507 |
-
" -14.933608115439998,\n",
|
| 508 |
-
" -14.808435744210001,\n",
|
| 509 |
-
" -14.484620262115,\n",
|
| 510 |
-
" -13.8233836054,\n",
|
| 511 |
-
" -13.145820117655,\n",
|
| 512 |
-
" -13.07234937802,\n",
|
| 513 |
-
" -12.65329404825,\n",
|
| 514 |
-
" -12.460093214395,\n",
|
| 515 |
-
" -12.26689238054,\n",
|
| 516 |
-
" -11.975730560505,\n",
|
| 517 |
-
" -11.722664679540001,\n",
|
| 518 |
-
" -11.529463845685001,\n",
|
| 519 |
-
" -11.49408904512,\n",
|
| 520 |
-
" -11.36891667389,\n",
|
| 521 |
-
" -11.246465441165,\n",
|
| 522 |
-
" -11.11312965442,\n",
|
| 523 |
-
" -10.664141801095,\n",
|
| 524 |
-
" -10.54713284538,\n",
|
| 525 |
-
" -9.87229049614,\n",
|
| 526 |
-
" -9.619224615175,\n",
|
| 527 |
-
" -9.543032737035,\n",
|
| 528 |
-
" -8.88723835733,\n",
|
| 529 |
-
" -8.479067581579999,\n",
|
| 530 |
-
" -8.411039118955,\n",
|
| 531 |
-
" -7.894022803005001,\n",
|
| 532 |
-
" -5.303498946245,\n",
|
| 533 |
-
" -5.015058264715,\n",
|
| 534 |
-
" -4.60960862747,\n",
|
| 535 |
-
" -0.26122929648,\n",
|
| 536 |
-
" 0.982331000305,\n",
|
| 537 |
-
" 1.6762213190800002,\n",
|
| 538 |
-
" 1.9837099701450003,\n",
|
| 539 |
-
" 2.266708374665,\n",
|
| 540 |
-
" 2.2993620367250003,\n",
|
| 541 |
-
" 2.3782750533700003,\n",
|
| 542 |
-
" 2.5905238567600004,\n",
|
| 543 |
-
" 2.79188810613,\n",
|
| 544 |
-
" 3.0395117100849998,\n",
|
| 545 |
-
" 3.2381548209499997,\n",
|
| 546 |
-
" 3.485778424905,\n",
|
| 547 |
-
" 3.5646914415500004,\n",
|
| 548 |
-
" 3.6871426742750004,\n",
|
| 549 |
-
" 3.7714979679300003,\n",
|
| 550 |
-
" 4.291235422385,\n",
|
| 551 |
-
" 4.359263885010001,\n",
|
| 552 |
-
" 4.468109425210001,\n",
|
| 553 |
-
" 4.93614524807,\n",
|
| 554 |
-
" 5.12662494342,\n",
|
| 555 |
-
" 5.2844509767100005,\n",
|
| 556 |
-
" 5.52935344216,\n",
|
| 557 |
-
" 5.793303877145,\n",
|
| 558 |
-
" 6.0572543121299995,\n",
|
| 559 |
-
" 6.381069794225,\n",
|
| 560 |
-
" 7.17292109918,\n",
|
| 561 |
-
" 7.921234188055001,\n",
|
| 562 |
-
" 8.08178135985,\n",
|
| 563 |
-
" 8.28858788623,\n",
|
| 564 |
-
" 9.401533534775,\n",
|
| 565 |
-
" 11.143062177974999,\n",
|
| 566 |
-
" 11.98933625303,\n",
|
| 567 |
-
" 12.0818549622,\n",
|
| 568 |
-
" 12.656015186755,\n",
|
| 569 |
-
" 12.857379436125,\n",
|
| 570 |
-
" 13.02881116194,\n",
|
| 571 |
-
" 13.654673018090001,\n",
|
| 572 |
-
" 14.212506411615,\n",
|
| 573 |
-
" 14.533600755205,\n",
|
| 574 |
-
" 14.59074466381,\n",
|
| 575 |
-
" 15.63566184973,\n",
|
| 576 |
-
" 15.877843176675,\n",
|
| 577 |
-
" 16.08737084156,\n",
|
| 578 |
-
" 16.419349739170002,\n",
|
| 579 |
-
" 16.862895315485,\n",
|
| 580 |
-
" 17.05609614934,\n",
|
| 581 |
-
" 17.407123016485002,\n",
|
| 582 |
-
" 17.695563698015,\n",
|
| 583 |
-
" 18.348636939215,\n",
|
| 584 |
-
" 18.69966380636,\n",
|
| 585 |
-
" 18.90647033274,\n",
|
| 586 |
-
" 19.12960369015,\n",
|
| 587 |
-
" 19.47246714178,\n",
|
| 588 |
-
" 19.58675495899,\n",
|
| 589 |
-
" 19.861589947995,\n",
|
| 590 |
-
" 20.78405590119,\n",
|
| 591 |
-
" 21.1160347988,\n",
|
| 592 |
-
" 21.4425714194,\n",
|
| 593 |
-
" 21.50243646651,\n",
|
| 594 |
-
" 21.831694225615,\n",
|
| 595 |
-
" 22.234422724355003,\n",
|
| 596 |
-
" 22.277960940435,\n",
|
| 597 |
-
" 22.58000731449,\n",
|
| 598 |
-
" 22.952803289675,\n",
|
| 599 |
-
" 23.322878126355,\n",
|
| 600 |
-
" 23.57050173031,\n",
|
| 601 |
-
" 23.60315539237,\n",
|
| 602 |
-
" 23.6739049935,\n",
|
| 603 |
-
" 23.95690339802,\n",
|
| 604 |
-
" 24.43038149789,\n",
|
| 605 |
-
" 24.754196979985,\n",
|
| 606 |
-
" 24.792292919055,\n",
|
| 607 |
-
" 25.06168563105,\n",
|
| 608 |
-
" 25.21406938733,\n",
|
| 609 |
-
" 25.29570354248,\n",
|
| 610 |
-
" 25.461692991285,\n",
|
| 611 |
-
" 25.739249118794998,\n",
|
| 612 |
-
" 26.005920692285,\n",
|
| 613 |
-
" 26.33517845139,\n",
|
| 614 |
-
" 26.6127345789,\n",
|
| 615 |
-
" 27.453566376945,\n",
|
| 616 |
-
" 27.722959088939998,\n",
|
| 617 |
-
" 28.057659125054997,\n",
|
| 618 |
-
" 28.770597413365,\n",
|
| 619 |
-
" 29.211421851174997,\n",
|
| 620 |
-
" 29.859052815365,\n",
|
| 621 |
-
" 30.648182981815,\n",
|
| 622 |
-
" 31.352957854609997,\n",
|
| 623 |
-
" 31.71759041428,\n",
|
| 624 |
-
" 32.846862893855004,\n",
|
| 625 |
-
" 33.12714015987,\n",
|
| 626 |
-
" 33.230543423060006,\n",
|
| 627 |
-
" 34.61832406061,\n",
|
| 628 |
-
" 35.01016800533,\n",
|
| 629 |
-
" 36.253728302115,\n",
|
| 630 |
-
" 36.525842152615,\n",
|
| 631 |
-
" 37.07823326913,\n",
|
| 632 |
-
" 37.79661383445,\n",
|
| 633 |
-
" 38.30818787339,\n",
|
| 634 |
-
" 39.10276031685,\n",
|
| 635 |
-
" 39.334057089775,\n",
|
| 636 |
-
" 39.8918904833,\n",
|
| 637 |
-
" 40.716395450315,\n",
|
| 638 |
-
" 41.353141860485,\n",
|
| 639 |
-
" 42.40622246192,\n",
|
| 640 |
-
" 42.92323877787,\n",
|
| 641 |
-
" 44.11509744306,\n",
|
| 642 |
-
" 44.376326739540005,\n",
|
| 643 |
-
" 44.47428772572,\n",
|
| 644 |
-
" 45.785876485130004,\n",
|
| 645 |
-
" 46.436228587825,\n",
|
| 646 |
-
" 46.78725545497,\n",
|
| 647 |
-
" 47.2389644468,\n",
|
| 648 |
-
" 48.0553059983,\n",
|
| 649 |
-
" 48.253949109165006,\n",
|
| 650 |
-
" 48.564158898735,\n",
|
| 651 |
-
" 48.760080871095,\n",
|
| 652 |
-
" 49.25804921751,\n",
|
| 653 |
-
" 49.33424109565,\n",
|
| 654 |
-
" 49.96554522881,\n",
|
| 655 |
-
" 50.25398591034,\n",
|
| 656 |
-
" 50.47711926775,\n",
|
| 657 |
-
" 50.931549398085,\n",
|
| 658 |
-
" 51.42407546749,\n",
|
| 659 |
-
" 51.72340070304,\n",
|
| 660 |
-
" 52.23497474198,\n",
|
| 661 |
-
" 52.4635503764,\n",
|
| 662 |
-
" 53.149277279660005,\n",
|
| 663 |
-
" 53.364247221555004,\n",
|
| 664 |
-
" 53.658130180095,\n",
|
| 665 |
-
" 54.36290505289,\n",
|
| 666 |
-
" 54.449981485049996,\n",
|
| 667 |
-
" 54.934344138940006,\n",
|
| 668 |
-
" 55.064958787180004,\n",
|
| 669 |
-
" 55.367005161235,\n",
|
| 670 |
-
" 55.731637720905,\n",
|
| 671 |
-
" 56.06633775702,\n",
|
| 672 |
-
" 56.85002564646,\n",
|
| 673 |
-
" 57.258196422210005,\n",
|
| 674 |
-
" 57.56296393477,\n",
|
| 675 |
-
" 58.38202662477501,\n",
|
| 676 |
-
" 59.105849467104996,\n",
|
| 677 |
-
" 59.312655993485,\n",
|
| 678 |
-
" 59.48952999631,\n",
|
| 679 |
-
" 59.70994221521501,\n",
|
| 680 |
-
" 59.971171511695,\n",
|
| 681 |
-
" 60.226958531164996,\n",
|
| 682 |
-
" 60.504514658675,\n",
|
| 683 |
-
" 61.26915457857999,\n",
|
| 684 |
-
" 62.504551459850006,\n",
|
| 685 |
-
" 63.127692177495,\n",
|
| 686 |
-
" 64.17533050192,\n",
|
| 687 |
-
" 64.983508637905,\n",
|
| 688 |
-
" 66.240674627215,\n",
|
| 689 |
-
" 67.084227563765,\n",
|
| 690 |
-
" 67.74002194347,\n",
|
| 691 |
-
" 68.384931769155,\n",
|
| 692 |
-
" 69.146850550555,\n",
|
| 693 |
-
" 70.43394906342,\n",
|
| 694 |
-
" 71.15777190575001,\n",
|
| 695 |
-
" 72.19724681466,\n",
|
| 696 |
-
" 72.591811897885,\n",
|
| 697 |
-
" 72.934675349515,\n",
|
| 698 |
-
" 73.34556726377,\n",
|
| 699 |
-
" 74.393205588195,\n",
|
| 700 |
-
" 75.606833361425,\n",
|
| 701 |
-
" 75.759217117705,\n",
|
| 702 |
-
" 77.27489126499,\n",
|
| 703 |
-
" 79.318466282245,\n",
|
| 704 |
-
" 80.89400547664,\n",
|
| 705 |
-
" 82.33620888429,\n",
|
| 706 |
-
" 82.57022679572,\n",
|
| 707 |
-
" 83.75120090688999,\n",
|
| 708 |
-
" 84.93761729507,\n",
|
| 709 |
-
" 87.28868096339001,\n",
|
| 710 |
-
" 108.59519545754,\n",
|
| 711 |
-
" 109.6618817515,\n",
|
| 712 |
-
" 109.963928125555,\n",
|
| 713 |
-
" 111.476881134335,\n",
|
| 714 |
-
" 113.16670814594,\n",
|
| 715 |
-
" 114.475575766845,\n",
|
| 716 |
-
" 115.455185628645,\n",
|
| 717 |
-
" 116.527314199615,\n",
|
| 718 |
-
" 117.46610698383999,\n",
|
| 719 |
-
" 120.60630081861,\n",
|
| 720 |
-
" 121.550535879845,\n",
|
| 721 |
-
" 121.89612046997999,\n",
|
| 722 |
-
" 122.69069291344,\n",
|
| 723 |
-
" 127.37105114203999]],\n",
|
| 724 |
-
" 'mo-count': 244,\n",
|
| 725 |
-
" 'basis-count': 244,\n",
|
| 726 |
-
" 'multiplicity': 1,\n",
|
| 727 |
-
" 'molecular-mass': 203.23557999999983,\n",
|
| 728 |
-
" 'number-of-atoms': 31,\n",
|
| 729 |
-
" 'lowdin-partial-charges': [-0.459759,\n",
|
| 730 |
-
" 0.210106,\n",
|
| 731 |
-
" -0.286001,\n",
|
| 732 |
-
" -0.204529,\n",
|
| 733 |
-
" 0.007889,\n",
|
| 734 |
-
" -0.335887,\n",
|
| 735 |
-
" 0.111477,\n",
|
| 736 |
-
" -0.468258,\n",
|
| 737 |
-
" -0.356875,\n",
|
| 738 |
-
" -0.234623,\n",
|
| 739 |
-
" 0.097362,\n",
|
| 740 |
-
" -0.372531,\n",
|
| 741 |
-
" -0.388717,\n",
|
| 742 |
-
" -0.348849,\n",
|
| 743 |
-
" 0.18522,\n",
|
| 744 |
-
" 0.178539,\n",
|
| 745 |
-
" 0.177997,\n",
|
| 746 |
-
" 0.155744,\n",
|
| 747 |
-
" 0.158006,\n",
|
| 748 |
-
" 0.158613,\n",
|
| 749 |
-
" 0.156412,\n",
|
| 750 |
-
" 0.217594,\n",
|
| 751 |
-
" 0.202351,\n",
|
| 752 |
-
" 0.166462,\n",
|
| 753 |
-
" 0.165118,\n",
|
| 754 |
-
" 0.174338,\n",
|
| 755 |
-
" 0.164152,\n",
|
| 756 |
-
" 0.228815,\n",
|
| 757 |
-
" 0.170737,\n",
|
| 758 |
-
" 0.199278,\n",
|
| 759 |
-
" 0.169819],\n",
|
| 760 |
-
" 'mulliken-partial-charges': [-0.542286,\n",
|
| 761 |
-
" 0.622923,\n",
|
| 762 |
-
" -0.486172,\n",
|
| 763 |
-
" -0.478169,\n",
|
| 764 |
-
" 0.118421,\n",
|
| 765 |
-
" -0.37835,\n",
|
| 766 |
-
" 0.548339,\n",
|
| 767 |
-
" -0.621169,\n",
|
| 768 |
-
" -0.538256,\n",
|
| 769 |
-
" -0.190811,\n",
|
| 770 |
-
" -0.34019,\n",
|
| 771 |
-
" -0.352855,\n",
|
| 772 |
-
" -0.380417,\n",
|
| 773 |
-
" -0.330181,\n",
|
| 774 |
-
" 0.196453,\n",
|
| 775 |
-
" 0.19234,\n",
|
| 776 |
-
" 0.183625,\n",
|
| 777 |
-
" 0.162753,\n",
|
| 778 |
-
" 0.149387,\n",
|
| 779 |
-
" 0.154003,\n",
|
| 780 |
-
" 0.163522,\n",
|
| 781 |
-
" 0.255434,\n",
|
| 782 |
-
" 0.260419,\n",
|
| 783 |
-
" 0.179949,\n",
|
| 784 |
-
" 0.177859,\n",
|
| 785 |
-
" 0.197429,\n",
|
| 786 |
-
" 0.171353,\n",
|
| 787 |
-
" 0.288802,\n",
|
| 788 |
-
" 0.188726,\n",
|
| 789 |
-
" 0.241415,\n",
|
| 790 |
-
" 0.185706],\n",
|
| 791 |
-
" 'dipole-moment': 11.419443262233626,\n",
|
| 792 |
-
" 'pubchem-multiplicity': 1,\n",
|
| 793 |
-
" 'pubchem-obabel-canonical-smiles': '[O-]C(=O)CC(C[N+](C)(C)C)OC(=O)C',\n",
|
| 794 |
-
" 'pubchem-isomeric-smiles': 'CC(=O)OC(CC(=O)[O-])C[N+](C)(C)C',\n",
|
| 795 |
-
" 'pubchem-molecular-weight': 203.23558,\n",
|
| 796 |
-
" 'pubchem-molecular-formula': 'C9H17NO4'},\n",
|
| 797 |
-
" {'cid': 3,\n",
|
| 798 |
-
" 'state': 'S0',\n",
|
| 799 |
-
" 'pubchem-inchi': 'InChI=1S/C7H8O4/c8-5-3-1-2-4(6(5)9)7(10)11/h1-3,5-6,8-9H,(H,10,11)',\n",
|
| 800 |
-
" 'pubchem-charge': 0,\n",
|
| 801 |
-
" 'pubchem-version': '20160829',\n",
|
| 802 |
-
" 'name': '[email protected]',\n",
|
| 803 |
-
" 'coordinates': [1.040909924594702,\n",
|
| 804 |
-
" 0.939649931940047,\n",
|
| 805 |
-
" 0.08098999410797753,\n",
|
| 806 |
-
" 1.3650499010782415,\n",
|
| 807 |
-
" -0.3605999738883242,\n",
|
| 808 |
-
" 0.0714099948350763,\n",
|
| 809 |
-
" 0.34219997520772777,\n",
|
| 810 |
-
" -1.4541898946486875,\n",
|
| 811 |
-
" -0.08665999372343035,\n",
|
| 812 |
-
" -1.141219917312014,\n",
|
| 813 |
-
" -0.9958599278305537,\n",
|
| 814 |
-
" -0.01889999864761909,\n",
|
| 815 |
-
" -1.3611799013969879,\n",
|
| 816 |
-
" 0.49082996446293237,\n",
|
| 817 |
-
" -0.07803999435546188,\n",
|
| 818 |
-
" -0.34924997468982877,\n",
|
| 819 |
-
" 1.3769399002199543,\n",
|
| 820 |
-
" -0.04337999683195858,\n",
|
| 821 |
-
" -2.774219799024303,\n",
|
| 822 |
-
" 0.9673199298928236,\n",
|
| 823 |
-
" -0.17327998747066597,\n",
|
| 824 |
-
" -3.142559772328053,\n",
|
| 825 |
-
" 1.9693498573058525,\n",
|
| 826 |
-
" -0.7360399466708769,\n",
|
| 827 |
-
" -3.7237097301883524,\n",
|
| 828 |
-
" 0.20901998488060394,\n",
|
| 829 |
-
" 0.4530499671557916,\n",
|
| 830 |
-
" -1.7447198735923888,\n",
|
| 831 |
-
" -1.499439891346727,\n",
|
| 832 |
-
" 1.1895999138141986,\n",
|
| 833 |
-
" 0.5514599600513355,\n",
|
| 834 |
-
" -2.1256198459830777,\n",
|
| 835 |
-
" -1.3319699035140309,\n",
|
| 836 |
-
" 1.795109869930254,\n",
|
| 837 |
-
" 1.7233998751149642,\n",
|
| 838 |
-
" 0.18157998687032353,\n",
|
| 839 |
-
" 2.396099826407926,\n",
|
| 840 |
-
" -0.7108599484797881,\n",
|
| 841 |
-
" 0.1488699892182084,\n",
|
| 842 |
-
" 0.5035599635280761,\n",
|
| 843 |
-
" -2.278269834909643,\n",
|
| 844 |
-
" 0.6579799523273178,\n",
|
| 845 |
-
" -1.7243698750404042,\n",
|
| 846 |
-
" -1.534139888846425,\n",
|
| 847 |
-
" -0.8135899410798237,\n",
|
| 848 |
-
" -0.5331099613674413,\n",
|
| 849 |
-
" 2.4564898220333253,\n",
|
| 850 |
-
" -0.10719999224171652,\n",
|
| 851 |
-
" -3.3772997552900454,\n",
|
| 852 |
-
" -0.6197999550994765,\n",
|
| 853 |
-
" 0.9207699332805251,\n",
|
| 854 |
-
" -1.3247099040246133,\n",
|
| 855 |
-
" -1.098319920406063,\n",
|
| 856 |
-
" 1.9847398562167238,\n",
|
| 857 |
-
" 0.5780199581090726,\n",
|
| 858 |
-
" -1.4850598923904088,\n",
|
| 859 |
-
" -2.077949849455232],\n",
|
| 860 |
-
" 'atomic-numbers': [6, 6, 6, 6, 6, 6, 6, 8, 8, 8, 8, 1, 1, 1, 1, 1, 1, 1, 1],\n",
|
| 861 |
-
" 'atom-count': 19,\n",
|
| 862 |
-
" 'heavy-atom-count': 11,\n",
|
| 863 |
-
" 'core-electrons': [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0],\n",
|
| 864 |
-
" 'bond-order': [1, 1, 1, 2, 1, 1, 1, 1, 1, 1, 2, 1, 1, 1, 2, 1, 1, 1, 1],\n",
|
| 865 |
-
" 'connection-indices': [19,\n",
|
| 866 |
-
" 11,\n",
|
| 867 |
-
" 11,\n",
|
| 868 |
-
" 3,\n",
|
| 869 |
-
" 15,\n",
|
| 870 |
-
" 4,\n",
|
| 871 |
-
" 8,\n",
|
| 872 |
-
" 7,\n",
|
| 873 |
-
" 7,\n",
|
| 874 |
-
" 5,\n",
|
| 875 |
-
" 7,\n",
|
| 876 |
-
" 9,\n",
|
| 877 |
-
" 16,\n",
|
| 878 |
-
" 6,\n",
|
| 879 |
-
" 3,\n",
|
| 880 |
-
" 4,\n",
|
| 881 |
-
" 3,\n",
|
| 882 |
-
" 2,\n",
|
| 883 |
-
" 3,\n",
|
| 884 |
-
" 14,\n",
|
| 885 |
-
" 5,\n",
|
| 886 |
-
" 6,\n",
|
| 887 |
-
" 5,\n",
|
| 888 |
-
" 4,\n",
|
| 889 |
-
" 6,\n",
|
| 890 |
-
" 1,\n",
|
| 891 |
-
" 4,\n",
|
| 892 |
-
" 10,\n",
|
| 893 |
-
" 2,\n",
|
| 894 |
-
" 1,\n",
|
| 895 |
-
" 2,\n",
|
| 896 |
-
" 13,\n",
|
| 897 |
-
" 1,\n",
|
| 898 |
-
" 12,\n",
|
| 899 |
-
" 9,\n",
|
| 900 |
-
" 17,\n",
|
| 901 |
-
" 10,\n",
|
| 902 |
-
" 18],\n",
|
| 903 |
-
" 'formula': 'C7H8O4',\n",
|
| 904 |
-
" 'version': '1.0',\n",
|
| 905 |
-
" 'obabel-inchi': 'InChI=1S/C7H8O4/c8-5-3-1-2-4(6(5)9)7(10)11/h1-3,5-6,8-9H,(H,10,11)/t5-,6-/m0/s1',\n",
|
| 906 |
-
" 'pm6-obabel-canonical-smiles': 'O[C@H]1C=CC=C([C@@H]1O)C(=O)O',\n",
|
| 907 |
-
" 'charge': 0,\n",
|
| 908 |
-
" 'energy-beta-gap': 4.58783951943,\n",
|
| 909 |
-
" 'energy-beta-homo': -6.72121210735,\n",
|
| 910 |
-
" 'energy-beta-lumo': -2.1333725879200003,\n",
|
| 911 |
-
" 'energy-alpha-gap': 4.58783951943,\n",
|
| 912 |
-
" 'energy-alpha-homo': -6.72121210735,\n",
|
| 913 |
-
" 'energy-alpha-lumo': -2.1333725879200003,\n",
|
| 914 |
-
" 'total-energy': -15575.751067250567,\n",
|
| 915 |
-
" 'homos': [40],\n",
|
| 916 |
-
" 'orbital-energies': [[-522.17559455548,\n",
|
| 917 |
-
" -521.66402051654,\n",
|
| 918 |
-
" -521.49530992923,\n",
|
| 919 |
-
" -520.37420086517,\n",
|
| 920 |
-
" -280.601081497095,\n",
|
| 921 |
-
" -279.501741541075,\n",
|
| 922 |
-
" -279.37656916984497,\n",
|
| 923 |
-
" -278.26906579831,\n",
|
| 924 |
-
" -278.14389342708,\n",
|
| 925 |
-
" -278.108518626515,\n",
|
| 926 |
-
" -278.059538133425,\n",
|
| 927 |
-
" -29.358363330445,\n",
|
| 928 |
-
" -28.729780335790004,\n",
|
| 929 |
-
" -28.117524172165,\n",
|
| 930 |
-
" -27.06988584774,\n",
|
| 931 |
-
" -23.401791143,\n",
|
| 932 |
-
" -21.271139693585,\n",
|
| 933 |
-
" -20.48473066564,\n",
|
| 934 |
-
" -17.896927947385,\n",
|
| 935 |
-
" -17.79080354569,\n",
|
| 936 |
-
" -16.2724082599,\n",
|
| 937 |
-
" -15.589402495144999,\n",
|
| 938 |
-
" -14.906396730389998,\n",
|
| 939 |
-
" -13.657394156595,\n",
|
| 940 |
-
" -13.450587630215,\n",
|
| 941 |
-
" -13.390722583105,\n",
|
| 942 |
-
" -13.254665657855,\n",
|
| 943 |
-
" -12.04375902313,\n",
|
| 944 |
-
" -11.777087449640002,\n",
|
| 945 |
-
" -11.567559784755,\n",
|
| 946 |
-
" -11.360753258375,\n",
|
| 947 |
-
" -10.639651554550001,\n",
|
| 948 |
-
" -10.359374288535,\n",
|
| 949 |
-
" -9.72534901687,\n",
|
| 950 |
-
" -9.51854249049,\n",
|
| 951 |
-
" -9.32806279514,\n",
|
| 952 |
-
" -8.721248908525,\n",
|
| 953 |
-
" -8.114435021910001,\n",
|
| 954 |
-
" -7.71714880018,\n",
|
| 955 |
-
" -7.344352824994999,\n",
|
| 956 |
-
" -6.72121210735,\n",
|
| 957 |
-
" -2.13337258792,\n",
|
| 958 |
-
" 0.44626671482,\n",
|
| 959 |
-
" 1.161926141635,\n",
|
| 960 |
-
" 1.8775855684500002,\n",
|
| 961 |
-
" 2.076228679315,\n",
|
| 962 |
-
" 2.413649853935,\n",
|
| 963 |
-
" 2.98781007849,\n",
|
| 964 |
-
" 3.251760513475,\n",
|
| 965 |
-
" 3.68442153577,\n",
|
| 966 |
-
" 3.986467909825,\n",
|
| 967 |
-
" 4.487157394745,\n",
|
| 968 |
-
" 5.0395485112600005,\n",
|
| 969 |
-
" 5.5946607662800005,\n",
|
| 970 |
-
" 5.951129910435,\n",
|
| 971 |
-
" 6.65046250622,\n",
|
| 972 |
-
" 7.153873129645,\n",
|
| 973 |
-
" 7.2763243623700005,\n",
|
| 974 |
-
" 8.61512450683,\n",
|
| 975 |
-
" 9.80698317202,\n",
|
| 976 |
-
" 10.152567762155,\n",
|
| 977 |
-
" 12.035595607615,\n",
|
| 978 |
-
" 12.666899740775001,\n",
|
| 979 |
-
" 13.662836433605,\n",
|
| 980 |
-
" 14.027468993274999,\n",
|
| 981 |
-
" 14.177131611050001,\n",
|
| 982 |
-
" 14.81387802122,\n",
|
| 983 |
-
" 14.881906483845002,\n",
|
| 984 |
-
" 15.662873234780001,\n",
|
| 985 |
-
" 15.910496838735,\n",
|
| 986 |
-
" 16.08737084156,\n",
|
| 987 |
-
" 16.367648107575,\n",
|
| 988 |
-
" 16.628877404055,\n",
|
| 989 |
-
" 17.075144118875,\n",
|
| 990 |
-
" 17.93774502496,\n",
|
| 991 |
-
" 18.03570601114,\n",
|
| 992 |
-
" 18.634356482239998,\n",
|
| 993 |
-
" 18.80850934656,\n",
|
| 994 |
-
" 19.788119208359998,\n",
|
| 995 |
-
" 20.174520876069998,\n",
|
| 996 |
-
" 21.129640491325,\n",
|
| 997 |
-
" 21.4969941895,\n",
|
| 998 |
-
" 21.918770657775,\n",
|
| 999 |
-
" 22.239865001365,\n",
|
| 1000 |
-
" 22.462998358775,\n",
|
| 1001 |
-
" 22.702458547215002,\n",
|
| 1002 |
-
" 23.050764275855,\n",
|
| 1003 |
-
" 23.23308055569,\n",
|
| 1004 |
-
" 23.714722071075002,\n",
|
| 1005 |
-
" 24.61541891623,\n",
|
| 1006 |
-
" 25.178694586765,\n",
|
| 1007 |
-
" 25.856258074510002,\n",
|
| 1008 |
-
" 26.158304448565,\n",
|
| 1009 |
-
" 26.479398792155,\n",
|
| 1010 |
-
" 26.751512642655,\n",
|
| 1011 |
-
" 27.094376094285,\n",
|
| 1012 |
-
" 27.44540296143,\n",
|
| 1013 |
-
" 27.878063983725,\n",
|
| 1014 |
-
" 28.612771380075003,\n",
|
| 1015 |
-
" 29.303940560345,\n",
|
| 1016 |
-
" 29.546121887290003,\n",
|
| 1017 |
-
" 29.777418660215,\n",
|
| 1018 |
-
" 30.604644765735003,\n",
|
| 1019 |
-
" 31.225064344875,\n",
|
| 1020 |
-
" 32.193789652655,\n",
|
| 1021 |
-
" 33.56796459768,\n",
|
| 1022 |
-
" 33.97069309642,\n",
|
| 1023 |
-
" 34.648256584165004,\n",
|
| 1024 |
-
" 35.34214690294,\n",
|
| 1025 |
-
" 36.14760390042,\n",
|
| 1026 |
-
" 37.170751978300004,\n",
|
| 1027 |
-
" 38.29730331937,\n",
|
| 1028 |
-
" 39.21704813406,\n",
|
| 1029 |
-
" 39.4565083225,\n",
|
| 1030 |
-
" 39.611613217285,\n",
|
| 1031 |
-
" 40.520473477955,\n",
|
| 1032 |
-
" 42.817114376175,\n",
|
| 1033 |
-
" 43.698763251795,\n",
|
| 1034 |
-
" 44.65932514406,\n",
|
| 1035 |
-
" 45.013073149709996,\n",
|
| 1036 |
-
" 45.451176449015,\n",
|
| 1037 |
-
" 45.56546426622501,\n",
|
| 1038 |
-
" 46.16139359882,\n",
|
| 1039 |
-
" 47.606318144975,\n",
|
| 1040 |
-
" 48.06619055232,\n",
|
| 1041 |
-
" 48.444428804515,\n",
|
| 1042 |
-
" 48.977771951495,\n",
|
| 1043 |
-
" 49.31791426462,\n",
|
| 1044 |
-
" 49.837651719075,\n",
|
| 1045 |
-
" 50.27031274137,\n",
|
| 1046 |
-
" 50.87440548948,\n",
|
| 1047 |
-
" 50.964203060145,\n",
|
| 1048 |
-
" 51.268970572705,\n",
|
| 1049 |
-
" 51.52203645367,\n",
|
| 1050 |
-
" 53.07852767853,\n",
|
| 1051 |
-
" 53.549284639895,\n",
|
| 1052 |
-
" 54.07446437136,\n",
|
| 1053 |
-
" 54.615970933854996,\n",
|
| 1054 |
-
" 55.715310889875,\n",
|
| 1055 |
-
" 56.466345117255,\n",
|
| 1056 |
-
" 56.75206466028,\n",
|
| 1057 |
-
" 58.011951788095,\n",
|
| 1058 |
-
" 58.882716109695,\n",
|
| 1059 |
-
" 59.742595877275,\n",
|
| 1060 |
-
" 60.22423739266,\n",
|
| 1061 |
-
" 61.85147821865,\n",
|
| 1062 |
-
" 62.877347435035006,\n",
|
| 1063 |
-
" 63.394363750985,\n",
|
| 1064 |
-
" 63.987571945075004,\n",
|
| 1065 |
-
" 64.38213702830001,\n",
|
| 1066 |
-
" 65.571274554985,\n",
|
| 1067 |
-
" 66.46380798462499,\n",
|
| 1068 |
-
" 67.13592919536,\n",
|
| 1069 |
-
" 68.07472197958501,\n",
|
| 1070 |
-
" 68.40670087719501,\n",
|
| 1071 |
-
" 69.08970664195,\n",
|
| 1072 |
-
" 70.104691304315,\n",
|
| 1073 |
-
" 71.23124264538501,\n",
|
| 1074 |
-
" 71.70199960675,\n",
|
| 1075 |
-
" 72.88297371792,\n",
|
| 1076 |
-
" 73.11699162935,\n",
|
| 1077 |
-
" 73.593190867725,\n",
|
| 1078 |
-
" 76.11568626186,\n",
|
| 1079 |
-
" 76.92114325934,\n",
|
| 1080 |
-
" 77.664014071205,\n",
|
| 1081 |
-
" 78.45586537616,\n",
|
| 1082 |
-
" 81.000129878335,\n",
|
| 1083 |
-
" 83.051868311105,\n",
|
| 1084 |
-
" 84.559379042875,\n",
|
| 1085 |
-
" 88.62475996934499,\n",
|
| 1086 |
-
" 101.659013408295,\n",
|
| 1087 |
-
" 103.759732334155,\n",
|
| 1088 |
-
" 105.58561627101,\n",
|
| 1089 |
-
" 110.20066717549001,\n",
|
| 1090 |
-
" 112.26873243929,\n",
|
| 1091 |
-
" 114.1245488997,\n",
|
| 1092 |
-
" 116.195335302005,\n",
|
| 1093 |
-
" 119.86070886824,\n",
|
| 1094 |
-
" 120.57364715655001,\n",
|
| 1095 |
-
" 122.5056554951,\n",
|
| 1096 |
-
" 128.723456979025]],\n",
|
| 1097 |
-
" 'mo-count': 181,\n",
|
| 1098 |
-
" 'basis-count': 181,\n",
|
| 1099 |
-
" 'multiplicity': 1,\n",
|
| 1100 |
-
" 'molecular-mass': 156.13601999999992,\n",
|
| 1101 |
-
" 'number-of-atoms': 19,\n",
|
| 1102 |
-
" 'lowdin-partial-charges': [-0.165834,\n",
|
| 1103 |
-
" -0.166217,\n",
|
| 1104 |
-
" -0.00709,\n",
|
| 1105 |
-
" -0.013209,\n",
|
| 1106 |
-
" -0.079093,\n",
|
| 1107 |
-
" -0.123254,\n",
|
| 1108 |
-
" 0.188072,\n",
|
| 1109 |
-
" -0.245033,\n",
|
| 1110 |
-
" -0.385089,\n",
|
| 1111 |
-
" -0.452317,\n",
|
| 1112 |
-
" -0.452864,\n",
|
| 1113 |
-
" 0.167807,\n",
|
| 1114 |
-
" 0.16777,\n",
|
| 1115 |
-
" 0.161347,\n",
|
| 1116 |
-
" 0.170277,\n",
|
| 1117 |
-
" 0.178644,\n",
|
| 1118 |
-
" 0.358744,\n",
|
| 1119 |
-
" 0.351181,\n",
|
| 1120 |
-
" 0.346156],\n",
|
| 1121 |
-
" 'mulliken-partial-charges': [-0.122757,\n",
|
| 1122 |
-
" -0.14337,\n",
|
| 1123 |
-
" 0.076825,\n",
|
| 1124 |
-
" 0.022155,\n",
|
| 1125 |
-
" 0.032184,\n",
|
| 1126 |
-
" -0.158536,\n",
|
| 1127 |
-
" 0.54755,\n",
|
| 1128 |
-
" -0.448879,\n",
|
| 1129 |
-
" -0.6056,\n",
|
| 1130 |
-
" -0.631763,\n",
|
| 1131 |
-
" -0.61658,\n",
|
| 1132 |
-
" 0.149995,\n",
|
| 1133 |
-
" 0.155257,\n",
|
| 1134 |
-
" 0.162402,\n",
|
| 1135 |
-
" 0.184383,\n",
|
| 1136 |
-
" 0.175571,\n",
|
| 1137 |
-
" 0.426152,\n",
|
| 1138 |
-
" 0.402121,\n",
|
| 1139 |
-
" 0.392891],\n",
|
| 1140 |
-
" 'dipole-moment': 5.099240805823648,\n",
|
| 1141 |
-
" 'pubchem-multiplicity': 1,\n",
|
| 1142 |
-
" 'pubchem-obabel-canonical-smiles': 'OC1C=CC=C(C1O)C(=O)O',\n",
|
| 1143 |
-
" 'pubchem-isomeric-smiles': 'C1=CC(C(C(=C1)C(=O)O)O)O',\n",
|
| 1144 |
-
" 'pubchem-molecular-weight': 156.13602,\n",
|
| 1145 |
-
" 'pubchem-molecular-formula': 'C7H8O4'}]"
|
| 1146 |
-
]
|
| 1147 |
-
},
|
| 1148 |
-
"execution_count": 15,
|
| 1149 |
-
"metadata": {},
|
| 1150 |
-
"output_type": "execute_result"
|
| 1151 |
-
}
|
| 1152 |
-
],
|
| 1153 |
"source": [
|
| 1154 |
"list(hub_dataset.take(2))"
|
| 1155 |
]
|
|
|
|
| 17 |
},
|
| 18 |
{
|
| 19 |
"cell_type": "code",
|
| 20 |
+
"execution_count": null,
|
| 21 |
"metadata": {},
|
| 22 |
"outputs": [],
|
| 23 |
"source": [
|
|
|
|
| 35 |
},
|
| 36 |
{
|
| 37 |
"cell_type": "code",
|
| 38 |
+
"execution_count": null,
|
| 39 |
"metadata": {},
|
| 40 |
"outputs": [],
|
| 41 |
"source": [
|
|
|
|
| 63 |
},
|
| 64 |
{
|
| 65 |
"cell_type": "code",
|
| 66 |
+
"execution_count": null,
|
| 67 |
"metadata": {},
|
| 68 |
+
"outputs": [],
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 69 |
"source": [
|
| 70 |
"# load the dataset\n",
|
| 71 |
"hub_dataset = load_dataset(path=path,\n",
|
|
|
|
| 121 |
},
|
| 122 |
{
|
| 123 |
"cell_type": "code",
|
| 124 |
+
"execution_count": null,
|
| 125 |
"metadata": {},
|
| 126 |
+
"outputs": [],
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 127 |
"source": [
|
| 128 |
"# print the column names\n",
|
| 129 |
"hub_dataset.column_names"
|
|
|
|
| 141 |
},
|
| 142 |
{
|
| 143 |
"cell_type": "code",
|
| 144 |
+
"execution_count": null,
|
| 145 |
"metadata": {},
|
| 146 |
+
"outputs": [],
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 147 |
"source": [
|
| 148 |
"list(hub_dataset.take(2))"
|
| 149 |
]
|