odd_one_out

## Dataset Details ### Dataset Description Tanimoto distance between Morgan fingerprints of SMILES in the ZINC dataset. We performed filtering to exclude sequences of molecules where there is no strong difference. - **Curated by:** - **License:** MIT ### Dataset Sources No links provided ## Citation **BibTeX:** ```bibtex @article{Irwin_2020, doi = {10.1021/acs.jcim.0c00675}, url = {https://doi.org/10.1021%2Facs.jcim.0c00675}, year = 2020, month = {oct}, publisher = {American Chemical Society ({ACS})}, volume = {60}, number = {12}, pages = {6065--6073}, author = {John J. Irwin and Khanh G. Tang and Jennifer Young and Chinzorig Dandarchuluun and Benjamin R. Wong and Munkhzul Khurelbaatar and Yurii S. Moroz and John Mayfield and Roger A. Sayle}, title = {{ZINC}20{\textemdash}A Free Ultralarge-Scale Chemical Database for Ligand Discovery}, journal = {J. Chem. Inf. Model.} } ```### 数据集详情 #### 数据集描述 本数据集收录ZINC数据集（ZINC Dataset）中各分子对应的简化分子线性输入规范（SMILES）的摩根指纹（Morgan fingerprints）之间的坦尼莫特距离（Tanimoto distance）。我们已开展筛选工作，剔除了分子序列间无显著差异的样本。 - **整理方：** - **许可协议：** MIT 协议 ### 数据集来源 未提供相关链接 ### 引用 **BibTeX 格式引用：** bibtex @article{Irwin_2020, doi = {10.1021/acs.jcim.0c00675}, url = {https://doi.org/10.1021%2Facs.jcim.0c00675}, year = 2020, month = {十月}, publisher = {美国化学会（American Chemical Society, ACS)}, volume = {60}, number = {12}, pages = {6065--6073}, author = {John J. Irwin、Khanh G. Tang、Jennifer Young、Chinzorig Dandarchuluun、Benjamin R. Wong、Munkhzul Khurelbaatar、Yurii S. Moroz、John Mayfield、Roger A. Sayle}, title = {{ZINC}20——用于配体发现的免费超大规模化学数据库}, journal = {J. Chem. Inf. Model.} }

搜集汇总

背景与挑战

背景概述

该数据集基于ZINC数据集中SMILES的Morgan指纹计算Tanimoto距离，并过滤了分子序列间差异不显著的部分。其许可证为MIT。