Update README.md
Browse files
README.md
CHANGED
|
@@ -1,11 +1,20 @@
|
|
| 1 |
---
|
| 2 |
license: apache-2.0
|
| 3 |
---
|
| 4 |
-
zinc250k contains the 250k molecule subset used in the "Automatic Chemical Design Using a
|
|
|
|
| 5 |
|
| 6 |
-
The dataset contains the original columns from
|
|
|
|
| 7 |
namely smiles, logP, QED, and SAS and an additional selfies column.
|
| 8 |
|
| 9 |
This dataset can be used for benchmarking chemical Language Models or training new ones on molecular property regression.
|
| 10 |
|
| 11 |
-
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
---
|
| 2 |
license: apache-2.0
|
| 3 |
---
|
| 4 |
+
zinc250k contains the 250k molecule subset used in the "Automatic Chemical Design Using a
|
| 5 |
+
Data-Driven Continuous Representation of Molecules" paper (doi:10.1021/acscentsci.7b00572).
|
| 6 |
|
| 7 |
+
The dataset contains the original columns from
|
| 8 |
+
https://github.com/aspuru-guzik-group/chemical_vae/blob/main/models/zinc_properties/250k_rndm_zinc_drugs_clean_3.csv,
|
| 9 |
namely smiles, logP, QED, and SAS and an additional selfies column.
|
| 10 |
|
| 11 |
This dataset can be used for benchmarking chemical Language Models or training new ones on molecular property regression.
|
| 12 |
|
| 13 |
+
To download the dataset:
|
| 14 |
+
```
|
| 15 |
+
from datasets import load_dataset
|
| 16 |
+
|
| 17 |
+
dataset = load_dataset("edmanft/zinc250k")
|
| 18 |
+
```
|
| 19 |
+
All credits go to the authors of the paper and the code repository https://github.com/aspuru-guzik-group/chemical_vae/
|
| 20 |
+
|