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smilesynergy's Introduction

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

smilesynergy's People

Contributors

unclestrong avatar

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