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, …
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 …