Data for "DirectMultiStep: Direct Route Generation for Multistep Retrosynthesis"
收藏Figshare2025-03-20 更新2026-04-28 收录
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https://figshare.com/articles/dataset/Data_for_DirectMultiStep_Direct_Route_Generation_for_Multistep_Retrosynthesis_/28629470
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资源简介：
buyables-stock.txt: 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).chembl_targets.json: 5,000 canonicalized SMILES strings representing 5,000 randomly selected ChEMBL compounds, collected and processed from this Figshare dataset.eMolecules.txt: 23,081,629 canonicalized SMILES strings representing eMolecules screening compounds available as of 2019 (2019-11-01), collected and processed from this repository.uspto_190.txt: 190 canonicalized SMILES strings representing USPTO compounds, collected and processed from this repository.
创建时间：
2025-03-20
