pauca / RRDKitLinks
A pragmatic interface to RDKit in R
β26Updated 6 years ago
Alternatives and similar repositories for RRDKit
Users that are interested in RRDKit are comparing it to the libraries listed below
Sorting:
- π Molecular informatics toolkit with integration of bioinformatics and cheminformatics tools for drug discoveryβ37Updated last year
- β29Updated 3 years ago
- Integrating R and the CDKβ44Updated 2 months ago
- 𧬠Toolkit for generating various numerical features of protein sequencesβ53Updated 5 months ago
- An R package framework for accessing biological and chemical databases and developing or extending new connectors.β13Updated 3 years ago
- β13Updated 8 years ago
- Various Cheminformatic, Curation and Mass Spectrometry Functionsβ15Updated 5 years ago
- LipidFinder: A computational workflow for discovery of new lipid molecular speciesβ21Updated 4 years ago
- β18Updated 6 years ago
- Workflow solutions for mass-spectrometry based non-target analysis.β69Updated last week
- Cheminformatics Toolkit for Rβ16Updated 4 months ago
- These workshops and tutorials provide use cases and examples for mass spectrometry data handling and analysis using the Spectra Bioconducβ¦β21Updated last year
- Metabolomics software for database-assisted deconvolution of MS/MS spectraβ19Updated 2 years ago
- US EPA's Toxicity Forecaster (ToxCast) Pipeline. More information on the ToxCast program available here: https://www.epa.gov/comptox-toolβ¦β41Updated 3 months ago
- The MetaRbolomics book. A review of R packages in BioC, CRAN, gitlab and github.β34Updated 4 years ago
- data processing for MS-based metabolomicsβ15Updated last year
- Elucidate and visualise a compound's mechanism of action by combining structure-based target prediction with gene expression-based causalβ¦β13Updated 2 years ago
- chemmodlab: A Cheminformatics Modeling Laboratory for Fitting and Assessing Machine Learning Modelsβ17Updated 2 months ago
- The R package "httk" provides free, open-source data and models for toxicokinetics. The models are designed to use chemical-specific in vβ¦β30Updated 4 months ago
- Compile Mass Spectral Libraries from Various Sourcesβ17Updated last year
- R-based access to Mass-Spectrometry dataβ24Updated 4 months ago
- Interactive software to analyze and browse mass spectrometry dataβ21Updated 7 months ago
- R package for MetFragβ24Updated 8 years ago
- A database of In-Silico predicted MS/MS spectrum of Natural Productsβ15Updated 3 years ago
- R Interface to the ClassyFire REST APIβ12Updated 11 months ago
- Organic/biological mass spectrometry data analysis (development version).β32Updated last week
- Create .mzML files through the R Consoleβ12Updated 5 months ago
- metabolite identification R-package for metabolomic high-resolution LC-MS datasets.β16Updated 8 years ago
- On-instrument and post-acquisition targeted feature extractionβ13Updated 4 months ago
- Chemical Similarity Enrichment analysis of metabolomics datasetsβ30Updated last year