PubChem All Unique Molecular Formulae October 2019
收藏Figshare2019-10-04 更新2026-04-08 收录
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https://figshare.com/articles/PubChem_All_Unique_Molecular_Formulae_October_2019/9938171/1
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资源简介：
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.
创建时间：
2019-10-04
