Data for "DirectMultiStep: Direct Route Generation for Multistep Retrosynthesis"

<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.<code><strong>buyables-stock.txt</strong></code>：收录329,384条经规范化处理的简化分子线性输入规范（SMILES）字符串，代表来自eMolecules、西格玛奥德里奇（Sigma-Aldrich）、Mcule、ChemBridge Hit2Lead以及药明康德实验室网络（WuXi LabNetwork）的可购买合成砌块，数据集从本仓库收集并处理得到。<code><strong>chembl_targets.json</strong></code>：收录5,000条经规范化处理的SMILES字符串，对应5000条随机选取的ChEMBL化合物，数据集从该Figshare数据集收集并处理得到。<code><strong>eMolecules.txt</strong></code>：收录23,081,629条经规范化处理的SMILES字符串，代表2019年（2019-11-01）可获取的eMolecules筛选化合物，数据集从本仓库收集并处理得到。<code><strong>uspto_190.txt</strong></code>：收录190条经规范化处理的SMILES字符串，代表USPTO化合物，数据集从本仓库收集并处理得到。