Utilities for seed-independent multidimensional nonuniform sampling
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Updated
Jul 4, 2021 - C
Utilities for seed-independent multidimensional nonuniform sampling
Bash script for automatic renaming of Bruker NMR datasets with problematic names (ending-in-a-period, identical-to-another-except-for-case) once the data is finished acquiring.
Statistical model(s) for the prediction of NMR one-bond proton-carbon coupling constants to aid in computer assisted structure elucidation. The models are based on quantitative structure property descriptors calculated from mined literature data. Predictions were benchmarked against one-bond proton-carbon values computed via a quantum-mechanical…
Repositorio para consulta de avances de proyecto "Validacion del Método de Duplicación de J en proteínas". Autor Principal: Liat Colmenares V. Autores complementarios: Federico del Rio Portilla, Erick Feredico Del Rio Pulido & Ana Daniela del Rio Pulido. todos los derechos reservados
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Search for new PDB structures corresponding to a search term and deposited after a certain date.
Chemical Structure Elucidation with ML
Extract signals from J-resolved NMR spectra (Cox et al., 2020)
emacs mode for editing bruker ppg pulse sequences
JCAMP-DX file converter for iOS
Mint your own NMR spectra from scratch! (version 0.3.1 beta)
Web apps using streamlit mostly for NMR related calculations.
DOSY-based natural product dereplication (DEREP-NP-DOSY)
Convex Accelerated Maximum Entropy Reconstruction Algorithm
Importing, processing, and plotting Bruker NMR data in R
Ontology developement of the CHEMeDATA initiative
My master thesis at D-CHAB (ETH Zürich) - Building a 25MHz NMR spectrometer
NMR data processing software
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