RTlogD

Setup and dependencies

Dependencies：

• rdkit 2020.09.1.0
• python >=3.6
• pytorch 1.9.0
• dgl 0.8.1
• numpy
• pandas
• tqdm
• dgllife 0.2.9

Using

Test

Reproducing results in the paper

python test_T_data.py 

Run the above script to get the results of RTlogD on T-data.

For predicting new molecules

1. Put the data into example.csv

2.  python test.py 
   

3. The predicted results will be shown in the results folder.

Author

[email protected]