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Theoretical and Computational Chemistry

Working Paper

Multitask Prediction of Site Selectivity in Aromatic C-H Functionalization Reactions

Thomas J. Struble, Connor W. Coley, Klavs F. Jensen

Version 1 posted 28 August 2019

1,173

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1

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Theoretical and Computational Chemistry

Working Paper

DRACON: Disconnected Graph Neural Network for Atom Mapping in Chemical Reactions

Filipp Nikitin, Olexandr Isayev, Vadim Strijov

Version 2 posted 17 July 2020

1,472

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Theoretical and Computational Chemistry

Working Paper

National Institutes of Health (NIH) Workshop on Reaction Informatics

Wendy Warr

Version 1 posted 19 August 2021

1,792

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4

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Theoretical and Computational Chemistry

Working Paper

Datasets and Their Influence on the Development of Computer Assisted Synthesis Planning Tools in the Pharmaceutical Domain

Amol Thakkar, Thierry Kogej, Jean-Louis Reymond, Ola Engkvist, Esben Jannik Bjerrum

Version 1 posted 27 September 2019

1,186

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Theoretical and Computational Chemistry

Working Paper

Rational Solid-State Synthesis Routes for Inorganic Materials

Muratahan Aykol, Joseph H. Montoya, Jens Strabo Hummelshøj

Version 2 posted 28 May 2021

1,759

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Theoretical and Computational Chemistry

Working Paper

‘Ring Breaker’: Neural Network Driven Synthesis Prediction of the Ring System Chemical Space

Amol Thakkar, Nidhal Selmi, Jean-Louis Reymond, Ola Engkvist, Esben Jannik Bjerrum

Version 3 posted 21 April 2020

1,759

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Analytical Chemistry

Working Paper

RDChiral: An RDKit Wrapper for Handling Stereochemistry in Retrosynthetic Template Extraction and Application

Connor W. Coley, William H. Green, Klavs F. Jensen

Version 1 posted 05 April 2019

2,166

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7 results in Synthesis planning in Keywords: Synthesis planning

Multitask Prediction of Site Selectivity in Aromatic C-H Functionalization Reactions

DRACON: Disconnected Graph Neural Network for Atom Mapping in Chemical Reactions

National Institutes of Health (NIH) Workshop on Reaction Informatics

Datasets and Their Influence on the Development of Computer Assisted Synthesis Planning Tools in the Pharmaceutical Domain

Rational Solid-State Synthesis Routes for Inorganic Materials

‘Ring Breaker’: Neural Network Driven Synthesis Prediction of the Ring System Chemical Space

RDChiral: An RDKit Wrapper for Handling Stereochemistry in Retrosynthetic Template Extraction and Application

7 results in Keywords: Synthesis planning