girke-lab / ChemmineOBLinks
OpenBabel wrapper package for R
☆10Updated this week
Alternatives and similar repositories for ChemmineOB
Users that are interested in ChemmineOB are comparing it to the libraries listed below
Sorting:
- Various Cheminformatic, Curation and Mass Spectrometry Functions☆14Updated 4 years ago
- htmlwidgets for chemdoodle web components☆18Updated 4 years ago
- Integrating R and the CDK☆44Updated last year
- The R package "httk" provides free, open-source data and models for toxicokinetics. The models are designed to use chemical-specific in v…☆30Updated last week
- data processing for MS-based metabolomics☆15Updated 8 months ago
- R package accompanying the second edition of "Chemometrics with R", Springer☆14Updated 4 years ago
- These workshops and tutorials provide use cases and examples for mass spectrometry data handling and analysis using the Spectra Bioconduc…☆21Updated 11 months ago
- Simulate PK-PD models defined as ODE systems☆41Updated this week
- Interfacing R's Spectra package with the Python world.☆12Updated 3 weeks ago
- US EPA's Toxicity Reference Database (ToxRefDB)☆21Updated this week
- The R for Mass Spectrometry meta-package☆17Updated last year
- ☆13Updated 8 years ago
- A pragmatic interface to RDKit in R☆25Updated 5 years ago
- A Tool for automated Optimization of XCMS Parameters☆34Updated 2 years ago
- A MALDI Mass Spectrometry Bioinformatics Platform☆30Updated 7 months ago
- Standardising toxicity data☆16Updated last month
- Interactive software to analyze and browse mass spectrometry data☆21Updated last month
- R package for using ubiquity☆14Updated 4 months ago
- Fitting dose-response models in R☆27Updated last year
- The pls R package☆38Updated 2 months ago
- A fast, user-friendly package for self-organizing maps☆11Updated 2 months ago
- 💊 Molecular informatics toolkit with integration of bioinformatics and cheminformatics tools for drug discovery☆37Updated 10 months ago
- Out-of-core statistical computing and signal processing☆57Updated 2 months ago
- This repo contains the code needed to run the R package Autotuner. Autotuner is used to identify proper parameters during metabolomics da…☆16Updated 4 years ago
- R Interface to the ClassyFire REST API☆11Updated 5 months ago
- Compact Package Representations☆29Updated 8 months ago
- Compile Mass Spectral Libraries from Various Sources☆17Updated last year
- Toolset for the reproducible analysis of chromatography data in R (HPLC-DAD/UV, GC-FID).☆20Updated last week
- On-instrument and post-acquisition targeted feature extraction☆12Updated last year
- Cheminformatics Toolkit for R☆16Updated 2 months ago