test_IBM-RXN
所属分类：生物医药技术
开发工具：Mathematica
文件大小：0KB
下载次数：0
上传日期：2020-06-22 15:09:15
上 传 者：
sh-1993
说明： 支持“分子transformer评论：不确定度校准化学 React预测模型”的信息，
(Supporting Information for "Comment on Molecular Transformer : A Model for Uncertainty-Calibrated Chemical Reaction Prediction.”,)
文件列表:
access-rxn.ipynb (12267, 2020-06-22)
extractOutcomes.nb (16795, 2020-06-22)
more_outcomes.csv (70733, 2020-06-22)
results.csv (15655, 2020-06-22)
test-set.xlsx (11574, 2020-06-22)
# test_IBM-RXN
Contents
1. test-set.xlsx : reaction SMILES for 100 undergraduate Organic Chemistry textbook reactions, divided according to reaction class
2. access-rxn.ipynb : Jupyter notebook to run predictions via REST API on IBM RXN for Chemistry cloud
3. results.csv : initial prediction results
4. extractOutcomes.nb : Mathematica 12.0 notebook for collect all outcomes from each prediction
5. more_outcomes.csv : all prediction outcome results
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