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Analytical Chemistry

Working Paper

DECIMER Segmentation - Automated Extraction of Chemical Structure Depictions from Scientific Literature

Kohulan Rajan, Henning Otto brinkhaus, Maria Sorokina, Achim Zielesny, Christoph Steinbeck

Version 2 posted 17 February 2021

493

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Theoretical and Computational Chemistry

Working Paper

An automated Calculation Pipeline for Differential Pair Interaction Energies with Molecular Force Fields using the Tinker Molecular Modeling Package

Felix Bänsch, Mirco Daniel, Harald Lanig, Christoph Steinbeck, Achim Zielesny

Version 1 posted 08 February 2024

110

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Theoretical and Computational Chemistry

Working Paper

Surge - A Fast Open-Source Chemical Graph Generator

Brendan D. McKay, Mehmet Aziz Yirik, Christoph Steinbeck

Version 1 posted 08 December 2021

610

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2

Citations

Theoretical and Computational Chemistry

Working Paper

MORTAR – A Rich Client Application for in silico Molecule Fragmentation

Felix Bänsch, Jonas Schaub, Betül Sevindik, Samuel Behr, Julian Zander, Christoph Steinbeck, Achim Zielesny

Version 2 posted 01 December 2022

288

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Biological and Medicinal Chemistry

Working Paper

Scaffold Generator - A Java library implementing molecular scaffold functionalities in the Chemistry Development Kit (CDK)

Jonas Schaub, Julian Zander, Achim Zielesny, Christoph Steinbeck

Version 2 posted 26 October 2022

562

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Theoretical and Computational Chemistry

Working Paper

Cheminformatics Microservice: unifying access to open cheminformatics toolkits

Venkata Chandrasekhar, Nisha Sharma, Jonas Schaub, Christoph Steinbeck, Kohulan Rajan

Version 2 posted 12 September 2023

426

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Theoretical and Computational Chemistry

Working Paper

Advancements in Hand-Drawn Chemical Structure Recognition through an Enhanced DECIMER Architecture

Kohulan Rajan, Henning Otto Brinkhaus, Achim Zielesny, Christoph Steinbeck

Version 1 posted 11 March 2024

151

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Theoretical and Computational Chemistry

Working Paper

Implementation of FAIR Practices in Computational Metabolomics Workflows - A Case Study

Mahnoor Zulfiqar, Michael R. Crusoe, Birgitta König-Ries, Christoph Steinbeck, Kristian Peters, Luiz Gadelha

Version 2 posted 21 December 2023

238

Downloads

Theoretical and Computational Chemistry

Working Paper

Performance of chemical structure string representations for chemical image recognition using transformers

Kohulan Rajan, Christoph Steinbeck, Achim Zielesny

Version 2 posted 22 October 2021

823

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Theoretical and Computational Chemistry

Working Paper

DECIMER - Hand-drawn molecule images dataset

Henning Otto Brinkhaus, Achim Zielesny, Christoph Steinbeck, Kohulan Rajan

Version 1 posted 13 April 2022

247

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Refine Search

17 results in Christoph Steinbeck in Authors: Christoph Steinbeck

DECIMER Segmentation - Automated Extraction of Chemical Structure Depictions from Scientific Literature

An automated Calculation Pipeline for Differential Pair Interaction Energies with Molecular Force Fields using the Tinker Molecular Modeling Package

Surge - A Fast Open-Source Chemical Graph Generator

MORTAR – A Rich Client Application for in silico Molecule Fragmentation

Scaffold Generator - A Java library implementing molecular scaffold functionalities in the Chemistry Development Kit (CDK)

Cheminformatics Microservice: unifying access to open cheminformatics toolkits

Advancements in Hand-Drawn Chemical Structure Recognition through an Enhanced DECIMER Architecture

Implementation of FAIR Practices in Computational Metabolomics Workflows - A Case Study

Performance of chemical structure string representations for chemical image recognition using transformers

DECIMER - Hand-drawn molecule images dataset

17 results in Authors: Christoph Steinbeck