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7 results in Keywords: reaction templates

Theoretical and Computational Chemistry

Working Paper

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

Working Paper

Machine Learned Prediction of Reaction Template Applicability for Data-Driven Retrosynthetic Predictions of Energetic Materials

Michael Fortunato, Connor W. Coley, Brian Barnes, Klavs F. Jensen

Version 1 posted 31 March 2020

783

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Citations

Theoretical and Computational Chemistry

Working Paper

On the influence of template size, canonicalization and exclusivity for retrosynthesis and reaction prediction applications

Esther Heid, Jiannan Liu, Andrea Aude, William H. Green

Version 1 posted 29 September 2021

418

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Organic Chemistry

Working Paper

Data-driven Reaction Template Fingerprints

Anubhab Chakraborty, Amol Thakkar, Alain C. Vaucher, Teodoro Laino

Version 1 posted 22 November 2022

459

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Theoretical and Computational Chemistry

Working Paper

Accelerating Reaction Network Explorations with Automated Reaction Template Extraction and Application

Jan Patrick Unsleber

Version 2 posted 19 April 2023

480

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Theoretical and Computational Chemistry

Working Paper

rxnutils – A Cheminformatics Python Library for Manipulating Chemical Reaction Data

Christos Kannas, Amol Thakkar, Esben Bjerrum, Samuel Genheden

Version 2 posted 19 August 2022

1,607

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Citations

Theoretical and Computational Chemistry

Working Paper

Data Augmentation and Pretraining for Template-Based Retrosynthetic Prediction in Computer-Aided Synthesis Planning

Michael Fortunato, Connor W. Coley, Brian Barnes, Klavs F. Jensen

Version 1 posted 07 February 2020

1,007

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7 results in reaction templates in Keywords: reaction templates

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

Machine Learned Prediction of Reaction Template Applicability for Data-Driven Retrosynthetic Predictions of Energetic Materials

On the influence of template size, canonicalization and exclusivity for retrosynthesis and reaction prediction applications

Data-driven Reaction Template Fingerprints

Accelerating Reaction Network Explorations with Automated Reaction Template Extraction and Application

rxnutils – A Cheminformatics Python Library for Manipulating Chemical Reaction Data

Data Augmentation and Pretraining for Template-Based Retrosynthetic Prediction in Computer-Aided Synthesis Planning

7 results in Keywords: reaction templates