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.本仓库用于维护暴露组学专用PubChemLite（PubChemLite for Exposomics）数据集的定期更新。暴露组学用PubChemLite是PubChem数据库的子集，其数据源自PubChem分类浏览器目录页的主要分类，相关描述见于DOI:10.1186/s1332-021-00489-0。该数据集由10个分类汇编而成：AgroChemInfo、BioPathway、DrugMedicInfo、FoodRelated、PharmacoInfo、SafetyInfo、ToxicityInfo、KnownUse、DisorderDisease、Identification。本数据集已按InChIKey的首区块对PubChem化合物标识号（CID）进行归并，采用注释最丰富的CID对应的分子结构，并关联相关CID。将被MetFrag工具忽略的条目（如盐类、非连通性物质）或会引发错误的条目（例如过渡金属）均已被移除。专利与PubMed标识号的统计数据源自PubChem FTP站点的相关文件。`AnnoTypeCount`字段用于统计数据涵盖的分类数量，后续以各分类命名的列则用于统计目录条目下一级子分类中可用的注释分类数目。这些文件可直接以`as is`的形式用作MetFrag命令行工具的本地CSV文件。