Environment

The most important python packages are:

• python == 3.7.10
• pytorch == 1.9.0+cu111
• tensorboard == 2.5.0
• rdkit == 2021.09.3
• scikit-learn == 1.0
• hyperopt == 0.2.7
• numpy == 1.19.5

Models

You can download all the model files from here and extract them to the root of the repository.

Predict

Args:

• smi: The SMILES string of the molecule you want to predict.
• model_type: 0: Voting-RF-RDKitDes+FP2+AtomPairs; 1: The best model based on each kinase.

E.g.

python predict.py 'CC(C)OC(=O)CC(=O)CSC1=C(C=C2CCCC2=N1)C#N' 1