MarklandGroup / NMR2StructLinks
NMR structure elucidation
☆14Updated last month
Alternatives and similar repositories for NMR2Struct
Users that are interested in NMR2Struct are comparing it to the libraries listed below
Sorting:
- ☆11Updated 3 years ago
- This package is a python warpper for CFM-ID☆13Updated 2 years ago
- allows MAGMa metabolite identification with dynamic parameter selection☆9Updated 6 years ago
- ☆11Updated 3 years ago
- Graphormer-IR is an extension of the Graphormer framework, specifically to perform predictions of infrared spectra using only chemical st…☆11Updated 2 months ago
- Publicly-accessible repo for ACS paper "Rapid Approximate Subset-Based Spectra Prediction for Electron Ionization−Mass Spectrometry" (RAS…☆23Updated 2 years ago
- ☆10Updated 8 months ago
- Toolkit for synthesis planning☆18Updated this week
- Synthetic Accessible Prediction of Organic Compounds based on Graph Attention Mechanism☆22Updated last year
- Efficiently predicting high resolution mass spectra with graph neural networks☆27Updated 2 years ago
- Source code of the paper "Prediction of Molecular Absorption Wavelength Using Deep Neural Networks"☆10Updated 3 years ago
- Predicting molecular fingerprint from electron−ionization mass spectrum with deep neural networks☆35Updated last year
- ☆9Updated last month
- Graph based Reaction Template Extraction☆27Updated 3 weeks ago
- [Bioinformatics] 3DMolMS: prediction of tandem mass spectra from 3D molecular conformations☆22Updated 2 months ago
- ☆24Updated 2 years ago
- Automated analysis of LCMS data for high throughput chemistry experiments☆20Updated 2 months ago
- Graph Neural Networks for Drug Efficacy Prediction☆11Updated 2 years ago
- Implementation of graph convolutional networks to predict chromatographic retention times.☆15Updated 3 years ago
- An Integrative Drug Repurposing Pipeline using KNIME and Programmatic Data Access: A case study on COVID-19 Data☆15Updated 4 years ago
- a deep learning-based retention time alignment tool for large cohort LC-MS data analysis☆13Updated last year
- Official github for "Drug-likeness scoring based on unsupervised learning" (Chemical Science)☆19Updated 3 months ago
- A Python wrapper for the Chemistry Development Kit (CDK)☆33Updated 6 years ago
- Meet FIORA! An in silico fragmentation algorithm designed to predict tandem mass spectra (MS/MS) with high accuracy. Using graph neural n…☆35Updated this week
- ☆20Updated last year
- ☆28Updated last year
- ☆24Updated 4 years ago
- ☆13Updated 3 years ago
- ☆16Updated last year
- ☆19Updated 4 months ago