Ryan21wy / EasyCIDLinks
Component Identification with Raman Spectroscopy Made Easy
☆15Updated 7 months ago
Alternatives and similar repositories for EasyCID
Users that are interested in EasyCID are comparing it to the libraries listed below
Sorting:
- NMR structure elucidation☆14Updated 2 months ago
- Patch-based Convlutional Encoder for vibrational spectrum recognition☆13Updated 11 months ago
- ☆13Updated 3 years ago
- Graphormer-IR is an extension of the Graphormer framework, specifically to perform predictions of infrared spectra using only chemical st…☆11Updated 3 months ago
- ☆12Updated 3 years ago
- Source code of the paper "Prediction of Molecular Absorption Wavelength Using Deep Neural Networks"☆10Updated 3 years ago
- A fast and efficient spectra standardization algorithm.☆11Updated 6 years ago
- ☆11Updated 3 years ago
- A Universal and Accurate Method for Easily Component identification in Raman Spectroscopy Based on Deep Learning☆32Updated 11 months ago
- Chemometric analysis methods implemented in python☆13Updated last month
- Generator useful to handle Raman spectra data augmentation for deep learning models☆27Updated 2 years ago
- This package is a python warpper for CFM-ID☆13Updated 3 years ago
- Highly accurate and large-scale collision cross section prediction with graph neural network for compound identification☆17Updated 2 years ago
- ☆15Updated 3 years ago
- Publicly-accessible repo for ACS paper "Rapid Approximate Subset-Based Spectra Prediction for Electron Ionization−Mass Spectrometry" (RAS…☆23Updated 2 years ago
- python toolkit for calibration of near infrared ( NIR) spectra☆15Updated 8 months ago
- Python notebooks for teaching analytical chemistry☆13Updated 4 years ago
- Synthetic Accessible Prediction of Organic Compounds based on Graph Attention Mechanism☆22Updated last year
- ☆17Updated 4 years ago
- Automated analysis of LCMS data for high throughput chemistry experiments☆21Updated last week
- Implementation of the SGNN graph neural network for 1H and 13C NMR prediction and a tool for distinguishing different molecules based on …☆15Updated last year
- Data and code required to reach the main conclusions of the fastsmcg paper☆10Updated last year
- ☆25Updated 4 years ago
- Chemprop benchmarking scripts and data for v1☆27Updated last year
- ☆11Updated 8 months ago
- ☆26Updated 2 years ago
- The code for the article "Fully Automated Unconstrained Analysis of High-Resolution Mass Spectrometry Data with Machine Learning"☆28Updated 7 months ago
- Toolkit for synthesis planning☆18Updated this week
- Official implementation for paper "Raman spectra matching with contrastive representation learning"☆16Updated 2 years ago
- Open Raman Processing Library☆44Updated last year