Our article, “STOUT V2.0: SMILES to IUPAC name conversion using transformer models” has been published in the Journal of Cheminformatics. …
COCONUT 2.0: a comprehensive overhaul and curation ofthe collection of open natural products database
Our article “COCONUT 2.0: an updated collection of open natural products with enhanced curation and accessibility” has been published in …
Advancements in hand-drawn chemical structure recognition through an enhanced DECIMER architecture
Our most recent research article, titled “Advancements in hand-drawn chemical structure recognition through an enhanced DECIMER architecture,” has been published …
An automated calculation pipeline for differential pair interaction energies with molecular force fields using the Tinker Molecular Modeling Package
Our PhD student Felix Bänsch has published his latest research, titled “An Automated Calculation Pipeline for Differential Pair Interaction Energies …
Cheminformatics Microservice: unifying access to open cheminformatics toolkits
Our most recent research article, entitled ‘Cheminformatics Microservice,’ has been published in the Journal of Cheminformatics as part of the …
DECIMER.ai: an open platform for automated optical chemical structure identification, segmentation and recognition in scientific publications
Our recent research article on DECIMER.ai has been published in Nature Communications. DECIMER is an open-source platform that harnesses recent …
MAW: the reproducible Metabolome Annotation Workflow for untargeted tandem mass spectrometry
Our recent paper, MAW: the reproducible Metabolome Annotation Workflow for untargeted tandem mass spectrometry, published in the Journal of Cheminformatics, …
Notes on molecular fragmentation and parameter settings for a dissipative particle dynamics study of a C10E4/water mixture with lamellar bilayer formation
For each mesoscopic dissipative particle dynamics simulation deliberate choices must be made regarding adequate molecular particle decompositions, isotropic particle–particle repulsions …
Open data and algorithms for open science in AI-driven molecular informatics
Recent years have seen a steep increase in the development of deep learning and artificial intelligence-based molecular informatics, and it …
Sherlock—A Free and Open-Source System for the Computer-Assisted Structure Elucidation of Organic Compounds from NMR Data
The structure elucidation of organic molecules through 1D and 2D nuclear magnetic resonance (NMR) data analysis is a potentially challenging, …