MarklandGroup / NMR2StructLinks
NMR structure elucidation
☆14Updated 2 months ago
Alternatives and similar repositories for NMR2Struct
Users that are interested in NMR2Struct are comparing it to the libraries listed below
Sorting:
- Graphormer-IR is an extension of the Graphormer framework, specifically to perform predictions of infrared spectra using only chemical st…☆11Updated 3 months ago
- This package is a python warpper for CFM-ID☆13Updated 3 years ago
- ☆11Updated 3 years ago
- ☆12Updated 3 years ago
- Toolkit for synthesis planning☆18Updated this week
- ☆11Updated 8 months ago
- Source code of the paper "Prediction of Molecular Absorption Wavelength Using Deep Neural Networks"☆10Updated 3 years ago
- ☆13Updated 3 years ago
- Synthetic Accessible Prediction of Organic Compounds based on Graph Attention Mechanism☆22Updated last year
- ☆26Updated 2 years ago
- ☆15Updated 3 years ago
- Chemometric analysis methods implemented in python☆13Updated last month
- Publicly-accessible repo for ACS paper "Rapid Approximate Subset-Based Spectra Prediction for Electron Ionization−Mass Spectrometry" (RAS…☆23Updated 2 years ago
- Predicting molecular fingerprint from electron−ionization mass spectrum with deep neural networks☆35Updated last year
- Component Identification with Raman Spectroscopy Made Easy☆15Updated 7 months ago
- Graph based Reaction Template Extraction☆29Updated last month
- Implementation of graph convolutional networks to predict chromatographic retention times.☆15Updated 3 years ago
- ☆25Updated 4 years ago
- ☆20Updated last year
- Official github for "Drug-likeness scoring based on unsupervised learning" (Chemical Science)☆20Updated 4 months ago
- ☆16Updated last year
- Data and code required to reach the main conclusions of the fastsmcg paper☆10Updated last year
- Efficiently predicting high resolution mass spectra with graph neural networks☆28Updated 2 years ago
- Deep Learning for Chemical Image Recognition (DECIMER)☆18Updated 4 years ago
- Automated analysis of LCMS data for high throughput chemistry experiments☆21Updated last week
- Direct-to-SVG small molecule drawer.☆27Updated 6 months ago
- Chemprop benchmarking scripts and data for v1☆27Updated last year
- ☆27Updated last year
- Graph Neural Networks for Drug Efficacy Prediction☆11Updated 2 years ago
- ☆14Updated 3 years ago