A Python library for NMR simulation
☆29Jan 15, 2024Updated 2 years ago
Alternatives and similar repositories for nmrsim
Users that are interested in nmrsim are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- The Core Scientific Dataset Model (CSDM): A versatile and light-weight file-format for scientific datasets.☆18Dec 10, 2025Updated 5 months ago
- A python module to import NMR data stored in Bruker / TopSpin, TecMag / NTNMR, Magritek / Kea or Chemagnetics / Spinsight format☆38Feb 24, 2026Updated 3 months ago
- Neural Message Passing for NMR Chemical Shift Prediction☆11Aug 10, 2022Updated 3 years ago
- Applying Maths in the Chemical and Biomolecular Sciences by Godfrey Beddard☆17Jul 18, 2025Updated 10 months ago
- Converts CDX and CDXML from and to CML☆12Apr 14, 2026Updated last month
- Deploy to Railway using AI coding agents - Free Credits Offer • AdUse Claude Code, Codex, OpenCode, and more. Autonomous software development now has the infrastructure to match with Railway.
- Quantitative NMR analysis through least-squares fit of spectroscopy data☆12Jan 29, 2020Updated 6 years ago
- A fast solid-state NMR spectrum simulation and analysis library.☆46Dec 15, 2025Updated 5 months ago
- ☆23Dec 1, 2019Updated 6 years ago
- React component to display and process nuclear magnetic resonance (NMR) spectra.☆79Jun 1, 2026Updated last week
- A wrapper around NMRium react component to enable seamless integration into third-party applications built on any modern framework.☆11May 21, 2026Updated 2 weeks ago
- NMR structure elucidation☆23Jun 16, 2025Updated 11 months ago
- Repository for 9th I-CoMSE virtual workshop for machine learning for molecules☆15May 3, 2025Updated last year
- Gauge-including magnetically induced currents.☆33Dec 7, 2023Updated 2 years ago
- Interactive Python Notebooks for Physical Chemistry☆32Apr 7, 2023Updated 3 years ago
- Deploy on Railway without the complexity - Free Credits Offer • AdConnect your repo and Railway handles the rest with instant previews. Quickly provision container image services, databases, and storage volumes.
- Materials for 0.5-day MDAnalysis workshops☆14Jul 25, 2025Updated 10 months ago
- A rehaul of the glosim code, adding new features and removing many unused ones.☆11Aug 13, 2020Updated 5 years ago
- CAlculation of NMR Chemical Shifts using Deep LEarning☆67Mar 27, 2023Updated 3 years ago
- Python programs to solve numerically the Schrödinger equation for an arbitrary potential.☆15May 23, 2018Updated 8 years ago
- A Python module for processing NMR spectra.☆38Mar 20, 2026Updated 2 months ago
- FOSS Resources for Spectroscopy☆21Nov 25, 2025Updated 6 months ago
- A simple library for handling NMR data in Julia☆14May 30, 2026Updated last week
- Interactive NMR peak deconvolution☆20Sep 17, 2025Updated 8 months ago
- A new python package to visualize molecules in dots hover☆13Feb 15, 2024Updated 2 years ago
- 1-Click AI Models by DigitalOcean Gradient • AdDeploy popular AI models on DigitalOcean Gradient GPU virtual machines with just a single click. Zero configuration with optimized deployments.
- Code for the paper "Learning to Do or Learning While Doing: Reinforcement Learning and Bayesian Optimisation for Online Continuous Tuning…☆14Nov 15, 2023Updated 2 years ago
- Scientific Computing for Chemists with Python is a free book for teaching basic coding skills to chemists using Python, Jupyter notebooks…☆324Feb 15, 2026Updated 3 months ago
- Plots absorption spectra from from ORCA output files☆21May 10, 2026Updated 3 weeks ago
- Graphical User Interface to control a potentiostat☆14Mar 27, 2023Updated 3 years ago
- Hierarchical Bayesian inversion of electrochemical impedance spectroscopy (EIS) data☆15Jan 12, 2025Updated last year
- Heatmap-based Out-of-Distribution Detection (WACV 2023)☆13Mar 27, 2024Updated 2 years ago
- In this project, we give python and C++ codes for the Ring Polymer Molecular Dynamics (RMPD) to calculate the time correlation function(…☆12Dec 31, 2017Updated 8 years ago
- Quick, easy and customizable data analysis with pandas and seaborn☆17Feb 5, 2023Updated 3 years ago
- A spin dynamics simulation package that covers the whole of magnetic resonance spectroscopy and imaging.☆37Jun 2, 2026Updated last week
- Managed Database hosting by DigitalOcean • AdPostgreSQL, MySQL, MongoDB, Kafka, Valkey, and OpenSearch available. Automatically scale up storage and focus on building your apps.
- Simple web application for prediction of reaction rate constant through machine learning models using molecular fingerprints.☆14Oct 4, 2021Updated 4 years ago
- eChem: Jupyter book on theoretical chemistry☆113May 4, 2026Updated last month
- Some shell scripts related to Thermo Fisher raw format conversion using msconvert☆15Feb 10, 2026Updated 3 months ago
- Quick Reaction Coordinate: normal mode displacement of transition structures☆44Mar 3, 2026Updated 3 months ago
- A lightweight, single header OpenGL engine.☆15Sep 6, 2025Updated 9 months ago
- ⚗ A package useful for chemistry written in Python☆646May 11, 2026Updated 3 weeks ago
- Plug-in for ChimeraX providing features for building and manipulating organic and organometallic molecules as well as displaying output f…☆35Apr 27, 2026Updated last month