A simple similarity metric for comparing synthetic routes

2024/11/06 by Samuel Genheden, Jason D. Shields · 1 voice · 3 citations
Computer Science · #Graph Theory and Algorithms #Data Management and Algorithms #Algorithms and Data Compression

paper · pdf · doi:10.1039/d4dd00292j

Abstract

A simple method to calculate a similarity metric between two synthetic routes, based on bonds formed and grouping of atoms in the target compound.

Cited by

• SynthStrategy: Extracting and Formalizing Latent Strategic Insights from LLMs in Organic Chemistry
• Retrosynformer: planning multi-step chemical synthesis routes via a decision transformer
• RetroSynFormer: Planning multi-step chemical synthesis routes via a Decision Transformer

Discussions

• A simple similarity metric for comparing synthetic routes doi.org/10.1039/D4DD... #compchem #chemsky [bsky, 33 points, 0 comments]

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