Calculated similarity matrices for UniqueInchikey dataset
收藏Mendeley Data2024-03-27 更新2024-06-30 收录
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https://zenodo.org/record/3979074
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资源简介：
Contains numpy matrices for: Cosine score - all-vs-all matrix (tolerance=0.005, 12,797 x 12,797 scores) Cosine score - number of matching peaks (12,797 x 12,797 values) Modified cosine score - all-vs-all matrix (tolerance=0.005, 12,797 x 12,797 scores) Modified cosine score - number of matching peaks (12,797 x 12,797 values) "Tanimoto scores" - Jaccard indeces build from rdkit daylight fingerprints (2048bits, 12,797 x 12,797 scores Notebooks of how those scores are derived can be found here: https://github.com/iomega/spec2vec_gnps_data_analysis/tree/master/notebooks
创建时间：
2023-06-28
