PubChem All Unique Molecular Formulae October 2019

PubChem All Unique Molecular Formulae October 2019 generated by downloading all compounds in PubChem (96million compounds), stripping salts with CDK and then calculating their molecular formula. List was then grouped by molecular formulae to give only Unique formulae. All work performed in Knime. File contains about 3million unique molecular formulae.<br>File is a simple text file with each unique formula on a new row.

本数据集为PubChem 2019年10月版全唯一分子分子式（Molecular Formulae）数据集，其构建流程如下：下载PubChem数据库中全部9600万种化合物，使用CDK去除其中的盐类组分，随后计算各化合物的分子分子式；随后按分子分子式对所得列表进行分组，仅保留唯一分子式。所有处理工作均在Knime平台中完成。该数据集包含约300万个唯一分子分子式，存储为纯文本文件，每行存储一个唯一分子式。