DreamRetroerData

Zenodo2024-11-04 更新2026-04-07 收录

逆合成规划

有机合成路线

数据链接：

https://zenodo.org/doi/10.5281/zenodo.14032989 数据链接链接失效反馈

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资源简介：

The data used in the paper "A data-driven group retrosynthesis planning model inspired by neurosymbolic programming"

创建时间：

2024-11-04

AiZynthFinder: a fast, robust and flexible open-source software for retrosynthetic planning

化学信息学

逆合成规划

This is public data to be used with the aizynthfinder tool for retrosynthesis planning (https://github.com/MolecularAI/aizynthfinder) There are three files available:* full_uspto_03_05_19_rollout_p

DataCite Commons2020-08-25 更新120

A Formal Total Synthesis of Dysidiolide

天然产物合成

有机合成路线

A formal total synthesis of the natural product dysidiolide is described. Starting from a Diels−Alder reaction between an enoate and a Rawal diene, the cyclohexenone 4 was synthesized. A subsequent st

NIAID Data Ecosystem80

RetroGraph: Retrosynthetic Planning with Graph Search

逆合成规划

图搜索

The data and checkpoint for "RetroGraph: Retrosynthetic Planning with Graph Search"

DataCite Commons2024-02-08 更新70

Chemical reasoning in LLMs unlocks steerable synthesis planning and reaction mechanism elucidation

有机合成路线

反应机理解析

Datasets used and generated for the work "Chemical reasoning in LLMs unlocks steerable synthesis planning and reaction mechanism elucidation".

Figshare2025-04-04 更新90

A Straightforward Route to Functionalized trans -Diels−Alder Motifs

有机合成路线

狄尔斯-阿尔德反应

A sequence consisting of a Lewis acid-catalyzed Diels−Alder reaction on a 2-halocyclohexenone, followed by reductive alkylation, provides a route to trans-fused octalinones bearing angular methyl grou

NIAID Data Ecosystem80

DreamRetroerData

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