YMDB2.0 MetFrag Local CSV

This is a local CSV file of YMDB 2.0 (http://www.ymdb.ca/) for MetFrag (https://msbi.ipb-halle.de/MetFrag/). Data was extracted to CSV from the SDF, with column headers for compulsory fields adjusted to fit the MetFrag format. One entry with no SMILES was filled in using the InChI in OpenBabel; entries with no monoisotopic mass or formula were filled in using functions in RChemMass (https://github.com/schymane/RChemMass/), finally one generic formula (row 746) was replaced with the formula from the InChI. This file is for users wanting to integrate the latest YMDB into MetFrag CL workflows (offline), this file will be integrated into MetFrag online; please use the file in the dropdown menu rather than uploading this one.本文件为用于MetFrag（https://msbi.ipb-halle.de/MetFrag/）的YMDB 2.0（http://www.ymdb.ca/）本地CSV文件。数据从SDF（结构数据文件，Structure Data Format）提取为CSV格式，并调整了必填字段的列标题以适配MetFrag的格式要求。一条缺失简化分子线性输入规范（SMILES）的条目，通过OpenBabel中的InChI（国际化学标识符，InChI）完成补全；对于缺失单同位素质量或分子式的条目，则通过RChemMass（https://github.com/schymane/RChemMass/）中的工具函数完成补全。最终将第746行的通用分子式替换为通过InChI解析得到的分子式。本文件面向希望将最新版YMDB离线集成至MetFrag命令行（CL）工作流的用户，后续该文件将被集成至MetFrag在线版本；请直接使用下拉菜单中的文件，而非上传本文件。