File size: 7,081 Bytes
5ecc344 56bd4b0 5ecc344 56bd4b0 6ad9ff2 5434d9d ef39a78 00bdf55 5ecc344 56bd4b0 6ad9ff2 5434d9d ef39a78 00bdf55 5ecc344 | 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 | ---
dataset_info:
- config_name: DCAF7
features:
- name: COMPOUND_ID
dtype: string
- name: LIBRARY_ID
dtype: string
- name: LABEL
dtype: int32
- name: MW
dtype: float32
- name: ALOGP
dtype: float32
- name: ECFP4_indices
sequence: uint16
- name: ECFP4_values
sequence: uint16
- name: ECFP6_indices
sequence: uint16
- name: ECFP6_values
sequence: uint16
- name: FCFP4_indices
sequence: uint16
- name: FCFP4_values
sequence: uint16
- name: FCFP6_indices
sequence: uint16
- name: FCFP6_values
sequence: uint16
- name: MACCS_indices
sequence: uint16
- name: MACCS_values
sequence: uint16
- name: RDK_indices
sequence: uint16
- name: RDK_values
sequence: uint16
- name: AVALON_indices
sequence: uint16
- name: AVALON_values
sequence: uint16
- name: ATOMPAIR_indices
sequence: uint16
- name: ATOMPAIR_values
sequence: uint16
- name: TOPTOR_indices
sequence: uint16
- name: TOPTOR_values
sequence: uint16
splits:
- name: train
num_bytes: 4437627052
num_examples: 512199
download_size: 1809833636
dataset_size: 4437627052
- config_name: LRRK2
features:
- name: COMPOUND_ID
dtype: string
- name: LIBRARY_ID
dtype: string
- name: LABEL
dtype: int32
- name: MW
dtype: float32
- name: ALOGP
dtype: float32
- name: ECFP4_indices
list: uint16
- name: ECFP4_values
list: uint16
- name: ECFP6_indices
list: uint16
- name: ECFP6_values
list: uint16
- name: FCFP4_indices
list: uint16
- name: FCFP4_values
list: uint16
- name: FCFP6_indices
list: uint16
- name: FCFP6_values
list: uint16
- name: MACCS_indices
list: uint16
- name: MACCS_values
list: uint16
- name: RDK_indices
list: uint16
- name: RDK_values
list: uint16
- name: AVALON_indices
list: uint16
- name: AVALON_values
list: uint16
- name: ATOMPAIR_indices
list: uint16
- name: ATOMPAIR_values
list: uint16
- name: TOPTOR_indices
list: uint16
- name: TOPTOR_values
list: uint16
splits:
- name: train
num_bytes: 2567986954
num_examples: 320791
download_size: 1057052171
dataset_size: 2567986954
- config_name: SETDB1
features:
- name: COMPOUND_ID
dtype: string
- name: LIBRARY_ID
dtype: string
- name: LABEL
dtype: int32
- name: MW
dtype: float32
- name: ALOGP
dtype: float32
- name: ECFP4_indices
list: uint16
- name: ECFP4_values
list: uint16
- name: ECFP6_indices
list: uint16
- name: ECFP6_values
list: uint16
- name: FCFP4_indices
list: uint16
- name: FCFP4_values
list: uint16
- name: FCFP6_indices
list: uint16
- name: FCFP6_values
list: uint16
- name: MACCS_indices
list: uint16
- name: MACCS_values
list: uint16
- name: RDK_indices
list: uint16
- name: RDK_values
list: uint16
- name: AVALON_indices
list: uint16
- name: AVALON_values
list: uint16
- name: ATOMPAIR_indices
list: uint16
- name: ATOMPAIR_values
list: uint16
- name: TOPTOR_indices
list: uint16
- name: TOPTOR_values
list: uint16
splits:
- name: train
num_bytes: 3368828730
num_examples: 419679
download_size: 1372120106
dataset_size: 3368828730
- config_name: WDR12
features:
- name: COMPOUND_ID
dtype: string
- name: LIBRARY_ID
dtype: string
- name: LABEL
dtype: int32
- name: MW
dtype: float32
- name: ALOGP
dtype: float32
- name: ECFP4_indices
list: uint16
- name: ECFP4_values
list: uint16
- name: ECFP6_indices
list: uint16
- name: ECFP6_values
list: uint16
- name: FCFP4_indices
list: uint16
- name: FCFP4_values
list: uint16
- name: FCFP6_indices
list: uint16
- name: FCFP6_values
list: uint16
- name: MACCS_indices
list: uint16
- name: MACCS_values
list: uint16
- name: RDK_indices
list: uint16
- name: RDK_values
list: uint16
- name: AVALON_indices
list: uint16
- name: AVALON_values
list: uint16
- name: ATOMPAIR_indices
list: uint16
- name: ATOMPAIR_values
list: uint16
- name: TOPTOR_indices
list: uint16
- name: TOPTOR_values
list: uint16
splits:
- name: train
num_bytes: 1092486474
num_examples: 140808
download_size: 447931553
dataset_size: 1092486474
- config_name: WDR91
features:
- name: COMPOUND_ID
dtype: string
- name: LIBRARY_ID
dtype: string
- name: LABEL
dtype: int32
- name: MW
dtype: float32
- name: ALOGP
dtype: float32
- name: ECFP4_indices
sequence: uint16
- name: ECFP4_values
sequence: uint16
- name: ECFP6_indices
sequence: uint16
- name: ECFP6_values
sequence: uint16
- name: FCFP4_indices
sequence: uint16
- name: FCFP4_values
sequence: uint16
- name: FCFP6_indices
sequence: uint16
- name: FCFP6_values
sequence: uint16
- name: MACCS_indices
sequence: uint16
- name: MACCS_values
sequence: uint16
- name: RDK_indices
sequence: uint16
- name: RDK_values
sequence: uint16
- name: AVALON_indices
sequence: uint16
- name: AVALON_values
sequence: uint16
- name: ATOMPAIR_indices
sequence: uint16
- name: ATOMPAIR_values
sequence: uint16
- name: TOPTOR_indices
sequence: uint16
- name: TOPTOR_values
sequence: uint16
splits:
- name: train
num_bytes: 3084455761
num_examples: 375595
download_size: 1265745132
dataset_size: 3084455761
- config_name: WDR91_test
features:
- name: RandomID
dtype: string
- name: SMILES
dtype: string
- name: MW
dtype: float32
- name: AlogP
dtype: float32
- name: ECFP4_indices
list: uint16
- name: ECFP4_values
list: uint16
- name: ECFP6_indices
list: uint16
- name: ECFP6_values
list: uint16
- name: FCFP4_indices
list: uint16
- name: FCFP4_values
list: uint16
- name: FCFP6_indices
list: uint16
- name: FCFP6_values
list: uint16
- name: MACCS_indices
list: uint16
- name: MACCS_values
list: uint16
- name: RDK_indices
list: uint16
- name: RDK_values
list: uint16
- name: AVALON_indices
list: uint16
- name: AVALON_values
list: uint16
- name: ATOMPAIR_indices
list: uint16
- name: ATOMPAIR_values
list: uint16
- name: TOPTOR_indices
list: uint16
- name: TOPTOR_values
list: uint16
splits:
- name: train
num_bytes: 1994680534
num_examples: 339258
download_size: 813330958
dataset_size: 1994680534
configs:
- config_name: DCAF7
data_files:
- split: train
path: DCAF7/train-*
- config_name: LRRK2
data_files:
- split: train
path: LRRK2/train-*
- config_name: SETDB1
data_files:
- split: train
path: SETDB1/train-*
- config_name: WDR12
data_files:
- split: train
path: WDR12/train-*
- config_name: WDR91
data_files:
- split: train
path: WDR91/train-*
- config_name: WDR91_test
data_files:
- split: train
path: WDR91_test/train-*
---
|