Data for "DirectMultiStep: Direct Route Generation for Multistep Retrosynthesis"
收藏DataCite Commons2025-03-20 更新2025-05-07 收录
下载链接：
https://figshare.com/articles/dataset/Data_for_DirectMultiStep_Direct_Route_Generation_for_Multistep_Retrosynthesis_/28629470
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资源简介：
<code><strong>buyables-stock.txt</strong></code>: 329,384 canonicalized SMILES strings representing buyable building blocks from eMolecules, Sigma-Aldrich, Mcule, ChemBridge Hit2Lead, and WuXi LabNetwork (collected and processed from this repository).<code><strong>chembl_targets.json</strong></code>: 5,000 canonicalized SMILES strings representing 5,000 randomly selected ChEMBL compounds, collected and processed from this Figshare dataset.<code><strong>eMolecules.txt</strong></code>: 23,081,629 canonicalized SMILES strings representing eMolecules screening compounds available as of 2019 (2019-11-01), collected and processed from this repository.<code><strong>uspto_190.txt</strong></code>: 190 canonicalized SMILES strings representing USPTO compounds, collected and processed from this repository.
提供机构：
figshare
创建时间：
2025-03-20
