magnetstein
importedsoftware/magnetstein
Tools for quantitative analysis of nuclear magnetic resonance (NMR) spectra using the Wasserstein metric.
Machine-generated from the listed sources and not yet reviewed by a human.
- Category
- Software & Systems
- Subcategory
- unknown
- License
- MIT(osi)
- Status
- active
- Maturity
- deployed
- Organization
- unknown
- Country
- unknown
- Homepage
- unknown
- Repository
- github.com/BDomzal/magnetstein
- Documentation
- unknown
- Tags
- chemical-reactions · chemistry · chemoinformatics · complex-mixture · computational-biology · computational-chemistry · deconvolution · deconvolution-methods · metabolomics · mixture-analysis · nmr · nmr-spectroscopy · nuclear-magnetic-resonance · proteomics · qnmr · quantitative-analysis · spectroscopic-data · spectroscopy · wasserstein-distance
- Regulatory
- unknown
Computed from shared tags, weighted so a rare tag counts for more than a common one. These are suggestions, not curated relationships.
- ChemSharpchemistry · nmr · nmr-spectroscopy · spectroscopy
Library for processing of chemistry related files (aiming at spectroscopy and structural files)
- MolDeTrchemistry · nmr · nmr-spectroscopy · spectroscopy
Chemistry-informed deep learning (1D Deformable-DETR) for automated ¹H NMR multiplet detection: δ, coupling J, proton count and line width in one forward pass.
- Demiurgechemistry · nmr · nmr-spectroscopy
Demiurge is a Python tool for generating ML input data from simulated ¹H/¹³C NMR spectra or ECFP4 fingerprints. It uses local NMRshiftDB2 prediction and RDKit, producing ML-ready CSVs from SMILES in…
- NGSOmics_Programmingdeconvolution · metabolomics · proteomics
Computational biology/bioinformatics workflows, codes, tech & concept notes on NGS data
- logD_predictornmr · nmr-spectroscopy
Prediction of CHI logD from ¹H/¹³C NMR spectra and molecular fingerprints using ML and deep learning.
- pyqmscomputational-biology · metabolomics · proteomics
pyQms, generalized, fast and accurate mass spectrometry data quantification
- api.github.com/repos/BDomzal/magnetsteinretrieved 2026-08-25 · via github-api
Machine-imported from GitHub search. Last push 2026-06-25, 10 stars, license reported as NOASSERTION. Category and schematic were assigned by keyword heuristics and are unreviewed. GitHub reported NOASSERTION; the licence was read from the LICENSE file as MIT, because GitHub's detector does not recognise open hardware licences.
Not yet verified by a human. Correct this record →
/v1/entries/52.json→ .entries["magnetstein"]
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