clean up extra version of the header at the bottom
#2
by
maom
- opened
README.md
CHANGED
|
@@ -148,120 +148,3 @@ Scripts are stored in the src/ directory and should be used in numerical order b
|
|
| 148 |
06.upload_to_huggingface.py --> This script was used to upload datasets used and generated for this project to this Huggingface repository.
|
| 149 |
The datasets package must be installed to run this script.
|
| 150 |
|
| 151 |
-
---
|
| 152 |
-
license: mit
|
| 153 |
-
configs:
|
| 154 |
-
- config_name: default
|
| 155 |
-
data_files:
|
| 156 |
-
- split: train
|
| 157 |
-
path: data/train-*
|
| 158 |
-
dataset_info:
|
| 159 |
-
features:
|
| 160 |
-
- name: >-
|
| 161 |
-
Catalyst_CC(C)c1cc(C(C)C)c(-c2ccccc2[PH-](C(C)(C)C)C(C)(C)C)c(C(C)C)c1.O=S(=O)([O-])C(F)(F)F.[NH-]c1ccccc1-c1ccccc1[Pd+3]
|
| 162 |
-
dtype: bool
|
| 163 |
-
- name: >-
|
| 164 |
-
Catalyst_CC(C)c1cc(C(C)C)c(-c2ccccc2[PH-](C2CCCCC2)C2CCCCC2)c(C(C)C)c1.O=S(=O)([O-])C(F)(F)F.[NH-]c1ccccc1-c1ccccc1[Pd+3]
|
| 165 |
-
dtype: bool
|
| 166 |
-
- name: >-
|
| 167 |
-
Catalyst_COc1ccc(OC)c([PH-](C(C)(C)C)C(C)(C)C)c1-c1c(C(C)C)cc(C(C)C)cc1C(C)C.O=S(=O)([O-])C(F)(F)F.[NH-]c1ccccc1-c1ccccc1[Pd+3]
|
| 168 |
-
dtype: bool
|
| 169 |
-
- name: >-
|
| 170 |
-
Catalyst_COc1ccc(OC)c([PH-](C23CC4CC(CC(C4)C2)C3)C23CC4CC(CC(C4)C2)C3)c1-c1c(C(C)C)cc(C(C)C)cc1C(C)C.O=S(=O)([O-])C(F)(F)F.[NH-]c1ccccc1-c1ccccc1[Pd+3]
|
| 171 |
-
dtype: bool
|
| 172 |
-
- name: Aryl Halide_Brc1ccccn1
|
| 173 |
-
dtype: bool
|
| 174 |
-
- name: Aryl Halide_Brc1cccnc1
|
| 175 |
-
dtype: bool
|
| 176 |
-
- name: Aryl Halide_CCc1ccc(Br)cc1
|
| 177 |
-
dtype: bool
|
| 178 |
-
- name: Aryl Halide_CCc1ccc(Cl)cc1
|
| 179 |
-
dtype: bool
|
| 180 |
-
- name: Aryl Halide_CCc1ccc(I)cc1
|
| 181 |
-
dtype: bool
|
| 182 |
-
- name: Aryl Halide_COc1ccc(Br)cc1
|
| 183 |
-
dtype: bool
|
| 184 |
-
- name: Aryl Halide_COc1ccc(Cl)cc1
|
| 185 |
-
dtype: bool
|
| 186 |
-
- name: Aryl Halide_COc1ccc(I)cc1
|
| 187 |
-
dtype: bool
|
| 188 |
-
- name: Aryl Halide_Clc1ccccn1
|
| 189 |
-
dtype: bool
|
| 190 |
-
- name: Aryl Halide_Clc1cccnc1
|
| 191 |
-
dtype: bool
|
| 192 |
-
- name: Aryl Halide_FC(F)(F)c1ccc(Br)cc1
|
| 193 |
-
dtype: bool
|
| 194 |
-
- name: Aryl Halide_FC(F)(F)c1ccc(Cl)cc1
|
| 195 |
-
dtype: bool
|
| 196 |
-
- name: Aryl Halide_FC(F)(F)c1ccc(I)cc1
|
| 197 |
-
dtype: bool
|
| 198 |
-
- name: Aryl Halide_Ic1ccccn1
|
| 199 |
-
dtype: bool
|
| 200 |
-
- name: Aryl Halide_Ic1cccnc1
|
| 201 |
-
dtype: bool
|
| 202 |
-
- name: Base_CCN=P(N=P(N(C)C)(N(C)C)N(C)C)(N(C)C)N(C)C
|
| 203 |
-
dtype: bool
|
| 204 |
-
- name: Base_CN(C)C(=NC(C)(C)C)N(C)C
|
| 205 |
-
dtype: bool
|
| 206 |
-
- name: Base_CN1CCCN2CCCN=C12
|
| 207 |
-
dtype: bool
|
| 208 |
-
- name: Additives_CCOC(=O)c1cc(C)no1
|
| 209 |
-
dtype: bool
|
| 210 |
-
- name: Additives_CCOC(=O)c1cc(C)on1
|
| 211 |
-
dtype: bool
|
| 212 |
-
- name: Additives_CCOC(=O)c1cc(OC)no1
|
| 213 |
-
dtype: bool
|
| 214 |
-
- name: Additives_CCOC(=O)c1ccon1
|
| 215 |
-
dtype: bool
|
| 216 |
-
- name: Additives_CCOC(=O)c1cnoc1
|
| 217 |
-
dtype: bool
|
| 218 |
-
- name: Additives_CCOC(=O)c1cnoc1C
|
| 219 |
-
dtype: bool
|
| 220 |
-
- name: Additives_COC(=O)c1cc(-c2ccco2)on1
|
| 221 |
-
dtype: bool
|
| 222 |
-
- name: Additives_COC(=O)c1cc(-c2cccs2)on1
|
| 223 |
-
dtype: bool
|
| 224 |
-
- name: Additives_COC(=O)c1ccno1
|
| 225 |
-
dtype: bool
|
| 226 |
-
- name: Additives_Cc1cc(-c2ccccc2)on1
|
| 227 |
-
dtype: bool
|
| 228 |
-
- name: Additives_Cc1cc(-n2cccc2)no1
|
| 229 |
-
dtype: bool
|
| 230 |
-
- name: Additives_Cc1cc(C)on1
|
| 231 |
-
dtype: bool
|
| 232 |
-
- name: Additives_Cc1ccno1
|
| 233 |
-
dtype: bool
|
| 234 |
-
- name: Additives_Cc1ccon1
|
| 235 |
-
dtype: bool
|
| 236 |
-
- name: Additives_Fc1cccc(F)c1-c1ccno1
|
| 237 |
-
dtype: bool
|
| 238 |
-
- name: Additives_c1ccc(-c2ccno2)cc1
|
| 239 |
-
dtype: bool
|
| 240 |
-
- name: Additives_c1ccc(-c2ccon2)cc1
|
| 241 |
-
dtype: bool
|
| 242 |
-
- name: Additives_c1ccc(-c2cnoc2)cc1
|
| 243 |
-
dtype: bool
|
| 244 |
-
- name: Additives_c1ccc(-c2ncno2)cc1
|
| 245 |
-
dtype: bool
|
| 246 |
-
- name: Additives_c1ccc(CN(Cc2ccccc2)c2ccno2)cc1
|
| 247 |
-
dtype: bool
|
| 248 |
-
- name: Additives_c1ccc(CN(Cc2ccccc2)c2ccon2)cc1
|
| 249 |
-
dtype: bool
|
| 250 |
-
- name: Additives_c1ccc2nocc2c1
|
| 251 |
-
dtype: bool
|
| 252 |
-
- name: Additives_c1ccc2oncc2c1
|
| 253 |
-
dtype: bool
|
| 254 |
-
- name: yield
|
| 255 |
-
dtype: float64
|
| 256 |
-
splits:
|
| 257 |
-
- name: train
|
| 258 |
-
num_bytes: 58751
|
| 259 |
-
num_examples: 4312
|
| 260 |
-
download_size: 83432
|
| 261 |
-
dataset_size: 58751
|
| 262 |
-
tags:
|
| 263 |
-
- chemistry
|
| 264 |
-
- code
|
| 265 |
-
size_categories:
|
| 266 |
-
- 1K<n<10K
|
| 267 |
-
---
|
|
|
|
| 148 |
06.upload_to_huggingface.py --> This script was used to upload datasets used and generated for this project to this Huggingface repository.
|
| 149 |
The datasets package must be installed to run this script.
|
| 150 |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|