Commit
•
41aafb5
1
Parent(s):
8144796
Update README.md
Browse files
README.md
CHANGED
|
@@ -27,6 +27,17 @@ Binary classification. Given a drug SMILES string, predict CYP3A4 inhibition.
|
|
| 27 |
## Dataset statistics
|
| 28 |
Total: 12,328 drugs
|
| 29 |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 30 |
## Dataset split
|
| 31 |
Random split on 70% training, 10% validation, and 20% testing
|
| 32 |
|
|
|
|
| 27 |
## Dataset statistics
|
| 28 |
Total: 12,328 drugs
|
| 29 |
|
| 30 |
+
## Pre-requisites
|
| 31 |
+
Install the following packages
|
| 32 |
+
```
|
| 33 |
+
pip install PyTDC
|
| 34 |
+
pip install DeepPurpose
|
| 35 |
+
pip install git+https://github.com/bp-kelley/descriptastorus
|
| 36 |
+
pip install dgl torch torchvision
|
| 37 |
+
```
|
| 38 |
+
You can also reference the colab notebook [here](https://colab.research.google.com/drive/1CL92SOCBS-eYDL99w8tjSNIG_ySXzMrG?usp=sharing)
|
| 39 |
+
|
| 40 |
+
|
| 41 |
## Dataset split
|
| 42 |
Random split on 70% training, 10% validation, and 20% testing
|
| 43 |
|