huibinshen / fingeridLinks
Molecular fingerprint prediction from MS/MS (FingerID).
☆19Updated 7 years ago
Alternatives and similar repositories for fingerid
Users that are interested in fingerid are comparing it to the libraries listed below
Sorting:
- Metabolomics software for database-assisted deconvolution of MS/MS spectra☆19Updated last year
- MS2Tox is a machine learning tool for predicting ecotoxicity of unidentified chemicals in water by nontarget LC/HRMS☆16Updated last month
- A bioinformatic tool facilitating automated in-source fragmentation identification☆10Updated 3 years ago
- A Bioconductor R package - Automated Evaluation of Precursor Ion Purity for Mass Spectrometry Based Fragmentation in Metabolomics☆16Updated last year
- Bottom-up MS/MS interrogation & Experiment-specific global annotation☆30Updated last year
- ☆11Updated last year
- Retip - Retention Time prediction for metabolomics☆32Updated last year
- LipidFinder: A computational workflow for discovery of new lipid molecular species☆21Updated 4 years ago
- This repository contains training data for retention time prediction for the identification of metabolites from non-targeted LC-MS based …☆58Updated 3 weeks ago
- Shiny app for retention time prediction☆10Updated last month
- a deep learning-based retention time alignment tool for large cohort LC-MS data analysis☆15Updated 2 years ago
- Relaunch of the initial MetFrag project.☆19Updated 2 weeks ago
- Metabolome Annotation Workflow☆26Updated 2 months ago
- generating various molecular representations for chemicals, proteins, DNAs/RNAs and their interactions.☆16Updated 6 years ago
- ☆29Updated 3 years ago
- RHermes is a semi-targeted metabolomics package to deeply characterize biological and environmental samples.☆28Updated 6 months ago
- ☆23Updated 9 months ago
- metabolite identification R-package for metabolomic high-resolution LC-MS datasets.☆16Updated 8 years ago
- ☆36Updated 2 weeks ago
- ☆11Updated 3 years ago
- A database of In-Silico predicted MS/MS spectrum of Natural Products☆15Updated 3 years ago
- Intrinsic Peak Analysis (IPA) pipeline for peak-picking in large-scale untargeted small molecule analysis including metabolomics, lipidom…☆15Updated 2 years ago
- ☆18Updated 6 years ago
- Scalable and self-optimizing processing workflow for untargeted LC-MS☆30Updated last year
- MetEx is a tool to extract and annotate metabolites from liquid chromatography–mass spectrometry data.☆18Updated 2 years ago
- NeatMS is an open source python package for untargeted LCMS signal labelling and filtering.☆33Updated 4 years ago
- mz.unity is an R package for detecting and exploring complex relationships in accurate-mass mass spectrometry data☆14Updated 9 years ago
- OpenAPI based libraries for different programming languages like R and Python☆18Updated last week
- eMetabolomics project: Mass Annotation based on in silico Generated Metabolites☆15Updated 3 years ago
- R Package for Systematic Optimization of Metabolomic Data Processing☆17Updated 8 months ago