Search

6 results in Authors: Jonas Schaub

Theoretical and Computational Chemistry

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

361

Downloads

Theoretical and Computational Chemistry

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

837

Downloads

Biological and Medicinal Chemistry

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

636

Downloads

Theoretical and Computational Chemistry

Cheminformatics Microservice: unifying access to open cheminformatics toolkits

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

Version 2 posted 12 September 2023

529

Downloads

Theoretical and Computational Chemistry

PySSA: end-user protein structure prediction and visual analysis with ColabFold and PyMOL

Hannah Kullik, Martin Urban, Jonas Schaub, Angelika Loidl-Stahlhofen, Achim Zielesny

Version 1 posted 10 July 2024

463

Downloads

Theoretical and Computational Chemistry

COCONUT 2.0: A comprehensive overhaul and curation of the collection of open natural products database

Venkata Chandrasekhar Nainala, Kohulan Rajan, Sri Ram Sagar Kanakam, Nisha Sharma, Viktor Weißenborn, Jonas Schaub, Christoph Steinbeck

Version 2 posted 16 October 2024

532

Downloads