PubChemLite for Exposomics

This is the repository for regular updates of the PubChemLite for Exposomics data collection. PubChemLite for Exposomics is a subset of PubChem selected from major categories of the Table of Contents page at the PubChem Classification Browser, described in DOI:10.1186/s13321-021-00489-0. PubChemLite for Exposomics (v2.0.0 and higher) is compiled from 11 categories: AgroChemInfo, BioPathway, DrugMedicInfo, FoodRelated, PharmacoInfo, SafetyInfo, ToxicityInfo, KnownUse, DisorderDisease, Identification, ChemClass. PubChemCIDs have been collapsed by InChIKey first block, reporting the structure from the most annotated CID, plus related CIDs. Entries that will be ignored by MetFrag (salts, disconnected substances) or cause errors (e.g. transition metals) have been removed. The Patent and PubMed ID counts are extracted from files on the PubChem FTP site. The `AnnoTypeCount' term counts how many of the categories are represented, the subsequent column (named per category) counts the number of annotation categories available in the next sub-category of the TOC entry. These files can be used `as is' as localCSV for MetFrag Command Line.本仓库用于暴露组学专用PubChemLite数据集合集的定期更新。暴露组学专用PubChemLite是PubChem的子集，其数据选自PubChem分类浏览器目录页的主要分类，相关研究描述见DOI:10.1186/s1332-021-00489-0。 v2.0.0及更高版本的暴露组学专用PubChemLite由11个分类编译而来：农业化学信息（AgroChemInfo）、生物通路（BioPathway）、药物医学信息（DrugMedicInfo）、食品相关（FoodRelated）、药理学信息（PharmacoInfo）、安全性信息（SafetyInfo）、毒性信息（ToxicityInfo）、已知用途（KnownUse）、疾病紊乱（DisorderDisease）、鉴定信息（Identification）、化学分类（ChemClass）。 PubChem化合物标识（PubChem CIDs）已按照InChIKey的首块进行聚类合并，选取注释最为完备的CID对应的分子结构，并附带其关联CID。已剔除MetFrag工具会忽略的条目（如盐类、非连通物质）以及会引发运行错误的条目（例如过渡金属）。专利与PubMed标识符的计数信息均提取自PubChem FTP站点的相关文件。`AnnoTypeCount`字段用于统计单条条目覆盖的分类数量，后续以各分类命名的列则统计目录条目下一级子分类中可用的注释分类数目。 本数据集文件可直接以原样用作MetFrag命令行工具的本地CSV输入文件。