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3 results in Keywords: Reaction rules

Theoretical and Computational Chemistry

SynTemp: Efficient Extraction of Graph-Based Reaction Rules from Large-Scale Reaction Databases

Tieu-Long Phan, Klaus Weinbauer, Marcos E. Gonzalez Laffitte, Yingjie Pan, Daniel Merkle, Jakob L. Andersen, Rolf Fagerberg, Christoph Flamm, Peter F. Stadler

Version 1 posted 30 September 2024

101

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Theoretical and Computational Chemistry

EHreact: Extended Hasse Diagrams for the Extraction and Scoring of Enzymatic Reaction Templates

Esther Heid, Samuel Goldman, Karthik Sankaranarayanan, Connor W. Coley, Christoph Flamm, William H. Green

Version 2 posted 23 September 2021

441

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Theoretical and Computational Chemistry

Artificial Applicability Labels for Improving Policies in Retrosynthesis Prediction

Esben Jannik Bjerrum, Amol Thakkar, Ola Engkvist

Version 1 posted 11 May 2020

605

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1

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