Our article, “Comparative Analysis of Chemical Structure String Representations for Neural Machine Translation,” has been published in Lecture Notes in …
Cheminformatics Microservice V3
Our article “Cheminformatics Microservice V3: a web portal for chemical structure manipulation and analysis” has been published in the Journal …
STOUT V2.0: SMILES to IUPAC name conversion using transformer models
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 …