开源合成路径规划工具，助力化学家高效设计实验。
ASKCOS: an open source software suite for synthesis planning
- 集成四类单步逆合成模型，支持交互与自动规划
- 可预测反应条件、产物及溶解性等关键信息
- 已服务数百名药化、合化与工艺化学家
过去十年，机器学习进步与大规模反应数据集的出现加速了数据驱动型计算机辅助合成规划（CASP）的发展。本文详述ASKCOS最新版本——一个开源合成规划软件套件，将多项研究进展整合为免费且实用的工具。其核心包含四个单步逆合成模型，支撑交互式与自动化规划模式。规划功能还配备可行性评估与路径评价模块，包括反应条件推荐、反应结果预测，以及溶剂溶解度预测和量子化学描述符预测等辅助能力。ASKCOS已协助数百名药物化学、合成化学与工艺化学家完成日常任务，辅助专家决策。我们认为，像ASKCOS这样的CASP工具是现代化学研究的重要组成部分，正持续提升实用性与可及性。
原文摘要 · Abstract (English)
The advancement of machine learning and the availability of large-scale reaction datasets have accelerated the development of data-driven models for computer-aided synthesis planning (CASP) in the past decade. Here, we detail the newest version of ASKCOS, an open source software suite for synthesis planning that makes available several research advances in a freely available, practical tool. Four one-step retrosynthesis models form the basis of both interactive planning and automatic planning modes. Retrosynthetic planning is complemented by other modules for feasibility assessment and pathway evaluation, including reaction condition recommendation, reaction outcome prediction, and auxiliary capabilities such as solubility prediction and quantum mechanical descriptor prediction. ASKCOS has assisted hundreds of medicinal, synthetic, and process chemists in their day-to-day tasks, complementing expert decision making. It is our belief that CASP tools like ASKCOS are an important part of modern chemistry research, and that they offer ever-increasing utility and accessibility.
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