ArticleACS omega2019
Stereo-Aware Extension of HOSE Codes.
Article in ACS omega, 2019. The graph could read no effect estimate from its abstract, so it casts no vote on the map. An erratum has been issued. Cited by 16 papers.
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Who cites it
16 citing papers in PubMed.
- NMR-AI: An Open Platform for NMR-Enhanced Molecular Representations and Physicochemical Property Prediction.Journal of chemical information and modeling · 2026Article
- NMRexp: A database of 3.3 million experimental NMR spectra.Scientific data · 2025Article
- An NMR Database for Organic and Organometallic Compounds.Molecules (Basel, Switzerland) · 2025Article
- TransPeakNet for solvent-aware 2D NMR prediction via multi-task pre-training and unsupervised learning.Communications chemistry · 2025Article
- Can Graph Machines Accurately EstimateMolecules (Basel, Switzerland) · 2024Article
- Accurate Prediction of NMR Chemical Shifts: Integrating DFT Calculations with Three-Dimensional Graph Neural Networks.Journal of chemical theory and computation · 2024Article
- Accurate Prediction ofMetabolites · 2024Article
- Ilm-NMR-P31: an open-accessJournal of cheminformatics · 2023Article
- NMR shift prediction from small data quantities.Journal of cheminformatics · 2023Article
- Sherlock-A Free and Open-Source System for the Computer-Assisted Structure Elucidation of Organic Compounds from NMR Data.Molecules (Basel, Switzerland) · 2023Article
- Advances in Microbial NMR Metabolomics.Advances in experimental medicine and biology · 2023Article
- Molecular search by NMR spectrum based on evaluation of matching between spectrum and molecule.Scientific reports · 2021Article
- The Advantage of Automatic Peer-Reviewing ofMolecules (Basel, Switzerland) · 2021Article
- Development of an NMR-Based Platform for the Direct Structural Annotation of Complex Natural Products Mixtures.Journal of natural products · 2021Article
- Applying NMR compound identification using NMRfilter to match predicted to experimental data.Metabolomics : Official journal of the Metabolomic Society · 2020Article
- IMPRESSION - prediction of NMR parameters for 3-dimensional chemical structures using machine learning with near quantum chemical accuracy.Chemical science · 2020Article
Corrections and comments
- Erratum issued
Authors and funding
2 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
Descriptions of molecular environments have many applications in chemoinformatics, including chemical shift prediction. Hierarchically ordered spherical environment (HOSE) codes are the most popular such descriptions. We developed a method to extend these with stereochemistry information. It enables distinguishing atoms which would be considered identical in traditional HOSE codes. The use of our method is demonstrated by chemical shift predictions for molecules in the nmrshiftdb2 database. We give a full specification and an implementation.
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Registered trials
Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.