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5 results in Keywords: Data Curation

Theoretical and Computational Chemistry

Robustness in Biomolecular Simulations: Addressing Challenges in Data Generation, Analysis, and Curation

Anne Brown, Justin Lemkul

Version 1 posted 23 January 2025

214

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Theoretical and Computational Chemistry

SynPlanner: an end-to-end tool for synthesis planning

Tagir Akhmetshin, Dmitry Zankov, Philippe Gantzer, Dmitry Babadeev, Anna Pinigina, Timur Madzhidov, Alexandre Varnek

Version 2 posted 06 August 2024

561

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Analytical Chemistry

(Semi-) Automatic Review Process for Common Compound Characterization Data in Organic Synthesis

Yu-Chieh Huang, Pierre Tremouilhac, Stefan Kuhn, Pei-Chi Huang, Chia-Lin Lin, Nils Schlörer, Oskar Taubert, Markus Götz, Nicole Jung, Stefan Bräse

Version 2 posted 02 January 2025

445

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Agriculture and Food Chemistry

Novel Classification of Mono-Molecular Odorants using Standardized Semantic Profiles

Andrew Thieme, Daniel Korn, Vinicius Alves, Eugene Muratov, Alexander Tropsha

Version 1 posted 24 January 2022

440

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1

Citations

Theoretical and Computational Chemistry

Reaction Rebalancing: A Novel Approach to Curating Reaction Databases

Tieu-Long Phan, Klaus Weinbauer, Thomas Gärtner, Daniel Merkle, Jakob L. Andersen, Rolf Fagerberg, Peter F. Stadler

Version 1 posted 22 March 2024

367

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1

Citations