NMR structure elucidation
☆22Jun 16, 2025Updated 11 months ago
Alternatives and similar repositories for NMR2Struct
Users that are interested in NMR2Struct are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- ☆10May 31, 2021Updated 4 years ago
- MASS-SPEC ATTENDS TO DE NOVO MOLECULAR GENERATION☆20Sep 23, 2025Updated 7 months ago
- Neural Message Passing for NMR Chemical Shift Prediction☆11Aug 10, 2022Updated 3 years ago
- ☆36Mar 26, 2026Updated last month
- nmrXiv is currently developed as the FAIR, consensus-driven NMR data repository and computational platform. The ultimate goal is to accel…☆22Updated this week
- Managed Kubernetes at scale on DigitalOcean • AdDigitalOcean Kubernetes includes the control plane, bandwidth allowance, container registry, automatic updates, and more for free.
- Prediction molecular structure from NMR spectra☆46Mar 19, 2024Updated 2 years ago
- ☆18Jul 17, 2025Updated 10 months ago
- Python package for processing NMR Spectra☆11Jun 23, 2021Updated 4 years ago
- ☆11Apr 10, 2022Updated 4 years ago
- 【Nature Computational Science 2025🔥】Deep peak property learning for efficient chiral molecules ECD spectra prediction☆51Jan 12, 2025Updated last year
- Prediction of glycopeptide fragment mass spectra by deep learning☆11Feb 20, 2024Updated 2 years ago
- Predicting molecular structure from multimodal spectroscopic data☆28Mar 9, 2026Updated 2 months ago
- ☆12Jan 16, 2025Updated last year
- ☆11Nov 30, 2024Updated last year
- GPUs on demand by Runpod - Special Offer Available • AdRun AI, ML, and HPC workloads on powerful cloud GPUs—without limits or wasted spend. Deploy GPUs in under a minute and pay by the second.
- [🏆AAAI'25] Official Repo for ChemVLM: Exploring the Power of Multimodal Large Language Models in Chemistry Area.☆82Apr 14, 2026Updated last month
- ☆12Feb 5, 2024Updated 2 years ago
- Source code of the paper "Prediction of Molecular Absorption Wavelength Using Deep Neural Networks"☆10May 29, 2022Updated 3 years ago
- ☆59Mar 23, 2026Updated last month
- Code for generation and benchmarks of the Multimodal Spectroscopic Dataset☆55Jun 23, 2025Updated 10 months ago
- Collisional cross-section prediction for modified and multiconformational peptides☆13Apr 14, 2026Updated last month
- A Python script to map PDB ID + chain ID to UniProt ID.☆18Mar 7, 2024Updated 2 years ago
- Model Zoo for Generative Models.☆26Dec 3, 2025Updated 5 months ago
- Package for analyzing MS with Python☆10Jan 11, 2018Updated 8 years ago
- Simple, predictable pricing with DigitalOcean hosting • AdAlways know what you'll pay with monthly caps and flat pricing. Enterprise-grade infrastructure trusted by 600k+ customers.
- This is a R package for alignment of DIA mass-spec data☆12Jan 31, 2026Updated 3 months ago
- 一个为RAG系统设计的Markdown文档工具，提供标题结构自动抽取和文档分割两大功能。完整保留文档层级结构，解决传统切分器丢失标题层级与破坏表格完整性的问题。A hierarchy-preserving Markdown document splitter for RAG…☆14Jan 2, 2025Updated last year
- a deep learning-based retention time alignment tool for large cohort LC-MS data analysis☆15Dec 6, 2023Updated 2 years ago
- ☆11Feb 20, 2026Updated 3 months ago
- Repo hosting the MetFrag website☆10Apr 6, 2026Updated last month
- Myo armband machine learning EMG dataset of various hand gestures☆20Jan 27, 2026Updated 3 months ago
- An editor to View and Edit Chemical Spectra data (NMR, IR and MS).☆16May 11, 2026Updated last week
- A Python library for NMR simulation☆27Jan 15, 2024Updated 2 years ago
- ☆15Mar 6, 2022Updated 4 years ago
- Proton VPN Special Offer - Get 70% off • AdSpecial partner offer. Trusted by over 100 million users worldwide. Tested, Approved and Recommended by Experts.
- A Graph Neural Network for molecular property prediction with four levels of Interpretability.☆37Apr 11, 2026Updated last month
- A "fairly fast" ISOtope PAttern Calculator for Python☆13Sep 27, 2023Updated 2 years ago
- DLL and SO from Bruker.☆12Feb 25, 2026Updated 2 months ago
- Implementation of GTMGC: Using Graph Transformer to Predict Molecule’s Ground-State Conformation (ICLR2024 Spotlight).☆22Mar 26, 2024Updated 2 years ago
- Kimariyb 的科研绘图脚本，涵括很多类型的曲线图☆10Nov 1, 2023Updated 2 years ago
- ☆13May 10, 2021Updated 5 years ago
- Shiny app for retention time prediction☆11Dec 1, 2025Updated 5 months ago