Calculated similarity matrices for UniqueInchikey dataset
收藏NIAID Data Ecosystem2026-03-11 收录
下载链接：
https://zenodo.org/record/3979073
下载链接
链接失效反馈官方服务：
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：
2020-08-11
