pauca / RRDKitLinks
A pragmatic interface to RDKit in R
β25Updated 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
- An R package framework for accessing biological and chemical databases and developing or extending new connectors.β13Updated 3 years ago
- Integrating R and the CDKβ44Updated last week
- 𧬠Toolkit for generating various numerical features of protein sequencesβ53Updated 3 months ago
- generating various molecular representations for chemicals, proteins, DNAs/RNAs and their interactions.β16Updated 6 years ago
- LipidFinder: A computational workflow for discovery of new lipid molecular speciesβ21Updated 4 years ago
- Various Cheminformatic, Curation and Mass Spectrometry Functionsβ15Updated 4 years ago
- Compile Mass Spectral Libraries from Various Sourcesβ17Updated last year
- The R package "httk" provides free, open-source data and models for toxicokinetics. The models are designed to use chemical-specific in vβ¦β30Updated 2 months ago
- β13Updated 8 years ago
- US EPA's Toxicity Forecaster (ToxCast) Pipeline. More information on the ToxCast program available here: https://www.epa.gov/comptox-toolβ¦β41Updated last month
- Elucidate and visualise a compound's mechanism of action by combining structure-based target prediction with gene expression-based causalβ¦β12Updated 2 years ago
- Chemical Similarity Enrichment analysis of metabolomics datasetsβ30Updated last year
- Workflow solutions for mass-spectrometry based non-target analysis.β68Updated last week
- Cheminformatics Toolkit for Rβ16Updated 3 months ago
- The MetaRbolomics book. A review of R packages in BioC, CRAN, gitlab and github.β34Updated 4 years ago
- R package for MetFragβ23Updated 8 years ago
- R-based access to Mass-Spectrometry dataβ24Updated 2 months ago
- chemmodlab: A Cheminformatics Modeling Laboratory for Fitting and Assessing Machine Learning Modelsβ17Updated 2 weeks ago
- Create .mzML files through the R Consoleβ12Updated 3 months ago
- Tools for analysis of Mass Spectrometry data using the Wasserstein metricβ17Updated last year
- Metabolomics software for database-assisted deconvolution of MS/MS spectraβ19Updated last year
- Source code for the R package, "dbparser" (i.e. DrugBank Parser)β63Updated this week
- β18Updated 6 years ago
- MS2Tox is a machine learning tool for predicting ecotoxicity of unidentified chemicals in water by nontarget LC/HRMSβ16Updated last month
- metabolite identification R-package for metabolomic high-resolution LC-MS datasets.β16Updated 8 years ago
- A database of In-Silico predicted MS/MS spectrum of Natural Productsβ15Updated 3 years ago
- data processing for MS-based metabolomicsβ15Updated last year
- Multiplexed data-independent acquisition (plexDIA) for increasing proteomics throughput. The code is distributed by an MIT license.β12Updated 8 months ago