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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

196

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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

647

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2

Citations

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

494

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Analytical Chemistry

Working Paper

MAYGEN - an Open-Source Chemical Structure Generator for Constitutional Isomers Based on the Orderly Generation Principle

Mehmet Aziz Yirik, Maria Sorokina, Christoph Steinbeck

Version 2 posted 03 May 2021

758

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Theoretical and Computational Chemistry

Working Paper

STOUT: SMILES to IUPAC Names Using Neural Machine Translation

Kohulan Rajan, Achim Zielesny, Christoph Steinbeck

Version 2 posted 23 March 2021

2,606

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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

272

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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

628

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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

952

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Theoretical and Computational Chemistry

Working Paper

DECIMER 1.0: Deep Learning for Chemical Image Recognition using Transformers

Kohulan Rajan, Achim Zielesny, Christoph Steinbeck

Version 2 posted 23 July 2021

847

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Theoretical and Computational Chemistry

Working Paper

DECIMER.ai - An open platform for automated optical chemical structure identification, segmentation and recognition in scientific publications

Kohulan Rajan, Henning Otto Brinkhaus, M. Isabel Agea, Achim Zielesny, Christoph Steinbeck

Version 1 posted 20 February 2023

1,080

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1

Citations

Refine Search

19 results in Christoph Steinbeck in Authors: Christoph Steinbeck

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

Cheminformatics Microservice: unifying access to open cheminformatics toolkits

MAYGEN - an Open-Source Chemical Structure Generator for Constitutional Isomers Based on the Orderly Generation Principle

STOUT: SMILES to IUPAC Names Using Neural Machine Translation

DECIMER - Hand-drawn molecule images dataset

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

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

DECIMER 1.0: Deep Learning for Chemical Image Recognition using Transformers

DECIMER.ai - An open platform for automated optical chemical structure identification, segmentation and recognition in scientific publications

19 results in Authors: Christoph Steinbeck