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, …
MORTAR: a rich client application for in silico molecule fragmentation
Our new article published today in the Journal of Cheminformatics talks about an open software project that supports workflows of …
Scaffold Generator: a Java library implementing molecular scaffold functionalities in the Chemistry Development Kit (CDK)
Our new article published today in the Journal of Cheminformatics talks about a new Java library called Scaffold Generator. Scaffold …
DECIMER gets featured in Digital Discovery journal
DECIMER.ai released
As a further step toward automating the chemical literature mining process, We have relaunched our web application on https://decimer.ai! DECIMER is …
Surge: a fast open-source chemical graph generator
Our new article published today in the Journal of Cheminformatics reports on the development of surge, a chemical structure generator …
Performance of chemical structure string representations for chemical image recognition using transformers
Our new article published in the Journal of Digital Discovery describes the importance and the improvements one can achieve when …