CHORISO - chemical reaction SMILES from academic journals
收藏Figshare2023-12-15 更新2026-04-08 收录
下载链接：
https://figshare.com/articles/dataset/CHORISO_-_chemical_reaction_SMILES_from_academic_journals/22598230/1
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资源简介：
CHORISO (<b>CH</b>emical <b>O</b>rganic <b>R</b>eact<b>I</b>on <b>S</b>MILES <b>O</b>mnibus) is a curated dataset containing chemical reactions SMILES extracted from high-impact factor journals. It is built using the CJHIF dataset, and the resulting data is used to propose a new holistic evaluation of reaction prediction models (see paper). A detailed explanation of the processing steps and proposed metrics is included in this repo<i>.</i>The following files are included:choriso_public.tar.gz: compressed file containing the ChORISO dataset, 2'224'239 canonical reaction SMILES.uspto_public.tar.gz: file containing the USPTO dataset cleaned and processed following the same pipeline than CHORISO.splits.tar.gz: compressed folder containing the training, validation and test files used to train and evaluate models in the study.<br>
提供机构：
Bran, Andres; Schwaller, Philippe; Schlama, Rémi; Sabanza Gil, Victor
创建时间：
2023-12-15
