Publications by authors named "Jonas Schaub"

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PySSA for Windows: End-User Protein Structure Prediction and Visual Analysis with ColabFold and PyMOL.
Hannah Kullik, Martin Urban, Jonas Schaub, Angelika Loidl-Stahlhofen, Achim Zielesny

J Chem Inf Model· June 2025

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COCONUT 2.0: a comprehensive overhaul and curation of the collection of open natural products database.
Venkata Chandrasekhar, Kohulan Rajan, Sri Ram Sagar Kanakam, Nisha Sharma, Viktor Weißenborn, Jonas Schaub

Nucleic Acids Res· January 2025

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Cheminformatics Microservice: unifying access to open cheminformatics toolkits.
Venkata Chandrasekhar, Nisha Sharma, Jonas Schaub, Christoph Steinbeck, Kohulan Rajan

J Cheminform· October 2023

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Open data and algorithms for open science in AI-driven molecular informatics.
Henning Otto Brinkhaus, Kohulan Rajan, Jonas Schaub, Achim Zielesny, Christoph Steinbeck

Curr Opin Struct Biol· April 2023

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MORTAR: a rich client application for in silico molecule fragmentation.
Felix Bänsch, Jonas Schaub, Betül Sevindik, Samuel Behr, Julian Zander

J Cheminform· January 2023

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An algorithm to classify homologous series within compound datasets.
Adelene Lai, Jonas Schaub, Christoph Steinbeck, Emma L Schymanski

J Cheminform· December 2022

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Scaffold Generator: a Java library implementing molecular scaffold functionalities in the Chemistry Development Kit (CDK).
Jonas Schaub, Julian Zander, Achim Zielesny, Christoph Steinbeck

J Cheminform· November 2022

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Description and Analysis of Glycosidic Residues in the Largest Open Natural Products Database.
Jonas Schaub, Achim Zielesny, Christoph Steinbeck, Maria Sorokina

Biomolecules· March 2021

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Too sweet: cheminformatics for deglycosylation in natural products.
Jonas Schaub, Achim Zielesny, Christoph Steinbeck, Maria Sorokina

J Cheminform· November 2020

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ErtlFunctionalGroupsFinder: automated rule-based functional group detection with the Chemistry Development Kit (CDK).
Sebastian Fritsch, Stefan Neumann, Jonas Schaub, Christoph Steinbeck, Achim Zielesny

J Cheminform· June 2019

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SPICES: a particle-based molecular structure line notation and support library for mesoscopic simulation.
Karina van den Broek, Mirco Daniel, Matthias Epple, Hubert Kuhn, Jonas Schaub

J Cheminform· August 2018

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