Update README.md
Browse files
README.md
CHANGED
|
@@ -43,11 +43,7 @@ configs:
|
|
| 43 |
|
| 44 |
# Reaction SMILES Dataset
|
| 45 |
|
| 46 |
-
A curated dataset of
|
| 47 |
-
|
| 48 |
-
## Dataset Description
|
| 49 |
-
|
| 50 |
-
### What are Reaction SMILES?
|
| 51 |
|
| 52 |
Reaction SMILES (Simplified Molecular Input Line Entry System) extend the standard SMILES notation to represent complete chemical reactions. They encode reactants, reagents/catalysts, and products in a single text string using the `>` delimiter:
|
| 53 |
|
|
@@ -55,7 +51,7 @@ Reaction SMILES (Simplified Molecular Input Line Entry System) extend the standa
|
|
| 55 |
reactants>reagents>products
|
| 56 |
```
|
| 57 |
|
| 58 |
-
For example: `CC(=O)O.CCO
|
| 59 |
|
| 60 |
### Dataset Features
|
| 61 |
|
|
|
|
| 43 |
|
| 44 |
# Reaction SMILES Dataset
|
| 45 |
|
| 46 |
+
A curated dataset of 3.4M unique chemical reaction SMILES strings compiled from multiple public sources for use in pre-training and fine-tuning chemical language models.
|
|
|
|
|
|
|
|
|
|
|
|
|
| 47 |
|
| 48 |
Reaction SMILES (Simplified Molecular Input Line Entry System) extend the standard SMILES notation to represent complete chemical reactions. They encode reactants, reagents/catalysts, and products in a single text string using the `>` delimiter:
|
| 49 |
|
|
|
|
| 51 |
reactants>reagents>products
|
| 52 |
```
|
| 53 |
|
| 54 |
+
For example: `CC(=O)O.CCO>[H+]>CC(=O)OCC.O` represents the esterification of acetic acid with ethanol to form ethyl acetate.
|
| 55 |
|
| 56 |
### Dataset Features
|
| 57 |
|