Datasets:
Update README.md
Browse files
README.md
CHANGED
|
@@ -1,3 +1,24 @@
|
|
| 1 |
-
---
|
| 2 |
-
license:
|
| 3 |
-
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
---
|
| 2 |
+
license: cc-by-4.0
|
| 3 |
+
task_categories:
|
| 4 |
+
- mask-generation
|
| 5 |
+
tags:
|
| 6 |
+
- chemistry
|
| 7 |
+
- smiles
|
| 8 |
+
- cheminformatics
|
| 9 |
+
pretty_name: Augmented Canonical Druglike QED 36M
|
| 10 |
+
size_categories:
|
| 11 |
+
- 10M<n<100M
|
| 12 |
+
---
|
| 13 |
+
|
| 14 |
+
# Druglike QED 36M - Augmented SMILES Dataset
|
| 15 |
+
|
| 16 |
+
This dataset is derived from [Druglike molecule datasets for drug discovery](https://zenodo.org/records/7547717) and has been **canonicalized using RDKit (2024.9.4)** to ensure structural consistency.
|
| 17 |
+
|
| 18 |
+
To enhance molecular diversity, **33% of the dataset was randomly sampled and augmented** using RDKit’s `Chem.MolToRandomSmilesVect` function, following an approach similar to NVIDIA’s **molmim** method for SMILES augmentation.
|
| 19 |
+
|
| 20 |
+
### Dataset Overview:
|
| 21 |
+
- **Source:** [](https://doi.org/10.5281/zenodo.7547717)
|
| 22 |
+
- **Canonicalization:** RDKit (2024.9.4)
|
| 23 |
+
- **Augmentation:** Random SMILES generation for 33% of the original dataset
|
| 24 |
+
- **Total Entries:** **43M SMILES**
|