SMILESynergy

环境

• PyTorch > 1.1
• RDkit
• Scikit-learn

数据

• O'neil

  • ./data/O'neil

• NCI-ALMANAC

  • ./data/NCI-ALMANAC

模型

• ./models/

预训练

1. ./experments/build_corpus.py
2. ./experments/build_vocab.py
3. ./experments/pretrain_trfm.py

下游任务

• ./experments/testing_all.ipynb

结果处理

• ./experments/result_prc.ipynb

可视化分析

• ./graph/graph.ipynb