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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

286

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Organic Chemistry

Working Paper

Complex formation of Cucurbit[6]uril with DABCO and DABCO derivatives: An experimental and DFT study

Andreas Wego, Achim Zielesny

Version 1 posted 10 April 2023

159

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Theoretical and Computational Chemistry

Review

Open data and algorithms for open science in AI-driven molecular informatics

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

Version 2 posted 11 January 2023

724

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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

559

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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

791

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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

822

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Biological and Medicinal Chemistry

Working Paper

Quantitative Estimation of Cyclotide-Induced Bilayer Membrane Disruption by Lipid Extraction with Mesoscopic Simulation

Karina van den Broek, Matthias Epple, Lisa Sophie Kersten, Hubert Kuhn, Achim Zielesny

Version 1 posted 03 March 2021

242

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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

492

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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

2,254

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Theoretical and Computational Chemistry

Working Paper

RanDepict - Random Chemical Structure Depiction Generator

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

Version 1 posted 01 March 2022

360

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1

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15 results in Achim Zielesny in Authors: Achim Zielesny

MORTAR – A Rich Client Application for in silico Molecule Fragmentation

Complex formation of Cucurbit[6]uril with DABCO and DABCO derivatives: An experimental and DFT study

Open data and algorithms for open science in AI-driven molecular informatics

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

DECIMER 1.0: Deep Learning for Chemical Image Recognition using Transformers

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

Quantitative Estimation of Cyclotide-Induced Bilayer Membrane Disruption by Lipid Extraction with Mesoscopic Simulation

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

STOUT: SMILES to IUPAC Names Using Neural Machine Translation

RanDepict - Random Chemical Structure Depiction Generator

15 results in Authors: Achim Zielesny