ConvPred_ECFP4.py
收藏Figshare2022-06-06 更新2026-04-08 收录
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https://figshare.com/articles/dataset/ConvPred_ECFP4_py/20000390/1
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资源简介：
The file <strong>"USPTO_DUT_Wang.xlsx</strong>" contains the reactions that are extracted from the USPTO 1976-2016 databse. It only contains the reactions that are in the form of A+B>C to make sure all the reactions are compatible with our convolutional algorithm. We used sigma-profiles and ECFP4 to train two different models. They are available in the "<strong>.npy</strong>" files where molecules and their feature vectors are stored in the form of key and value pairs (i.e., python dict).
提供机构：
Wang, Wenlong
创建时间：
2022-06-05
