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 is compiled from 10 categories: AgroChemInfo, BioPathway, DrugMedicInfo, FoodRelated, PharmacoInfo, SafetyInfo, ToxicityInfo, KnownUse, DisorderDisease, Identification. 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数据集集合的定期更新。暴露组学专用PubChemLite数据集是从PubChem分类浏览器目录页的主要类别中筛选出的PubChem子集，相关说明详见DOI:10.1186/s1332-021-00489-0。 该数据集由以下10个类别汇编而成：AgroChemInfo、BioPathway、DrugMedicInfo、FoodRelated、PharmacoInfo、SafetyInfo、ToxicityInfo、KnownUse、DisorderDisease、Identification。 本数据集已按照InChIKey的第一块对PubChem化合物标识（CID）进行归并，采用注释最丰富的CID对应的分子结构，并保留相关联的CID。已移除MetFrag无法处理的条目（如盐类、非连通性物质）或会引发错误的条目（如过渡金属类化合物）。专利及PubMed标识的统计数据均从PubChem的FTP站点文件中提取。`AnnoTypeCount`字段用于统计条目所归属的类别数量，后续以各类别命名的列则用于统计目录条目下级子类别中可用的注释类别数目。 本数据集文件可直接作为MetFrag命令行工具的本地CSV文件使用。