command-line-tool-installation-and-configuration
Summary
Installation and configuration of MetaboDirect and its dependencies (Python, R, Cytoscape, and domain libraries) to establish a working command-line environment for FT-ICR MS data analysis. This skill ensures all required computational infrastructure is in place before running the pipeline.
When to use
Before launching any MetaboDirect pipeline run on a new system or environment. Trigger conditions: (1) first-time setup on a target OS (Windows, Linux, or macOS); (2) environment lacks Python 3.5+, R 4.0+, or Cytoscape 3.8+; (3) required Python packages (numpy, pandas, seaborn, py4cytoscape, statsmodels) or R packages (tidyverse, vegan, KEGGREST, SYNCSA, UpSetR, ggpubr, pmartR) are missing or outdated; (4) reproducibility demands pin specific versions of MetaboDirect (e.g., v0.3.4 for benchmarking).
When NOT to use
- If MetaboDirect is already installed and verified with
metabodirect -h — skip to data preparation and pipeline execution.
- If input is already a processed metabolomic feature table or molecular formula assignment (
.csv format) — proceed directly to pipeline execution with metabodirect command, not installation.
- If targeting a system where system-level package management (conda, apt, Homebrew) conflicts with pip or manual R installation — consult the README and resolve environment conflicts first before attempting installation.
Inputs
- System with internet access for package downloads
- Python ≥3.5 installation
- R ≥4.0 installation
- Cytoscape ≥3.8 installation
- PyPI or GitHub repository access
Outputs
- Functional MetaboDirect command-line executable
- Installed Python dependencies (numpy, pandas, seaborn, py4cytoscape, statsmodels, more-itertools, argparse)
- Installed R packages (tidyverse, RColorBrewer, vegan, ggnewscale, ggpubr, KEGGREST, factoextra, UpSetR, pmartR, SYNCSA, ggvenn, ggrepel)
- Cytoscape with FileTransfer app enabled
- Environment configuration verified via
metabodirect -h
How to apply
Install MetaboDirect via PyPI or from source by cloning the GitHub repository, ensuring Python ≥3.5, R ≥4.0, and Cytoscape ≥3.8 are present on the target system. Install all listed Python dependencies (argparse, numpy, pandas, seaborn, more-itertools, py4cytoscape, statsmodels) and R packages (tidyverse, RColorBrewer, vegan, ggnewscale, ggpubr, KEGGREST, factoextra, UpSetR, pmartR, SYNCSA, ggvenn, ggrepel). In Cytoscape, ensure the FileTransfer app is installed. Verify installation by running metabodirect -h to confirm the command-line interface is accessible. Document the installed version and environment details (OS, Python/R versions, package versions) for reproducibility and troubleshooting.
Related tools
- Python (Runtime environment and dependency manager for MetaboDirect core and package installation)
- R (Computational backend for statistical analysis, diversity metrics (vegan, SYNCSA), and visualization (ggpubr, ggnewscale))
- Cytoscape (Graph visualization and network analysis platform for biochemical transformation network generation and display)
- pip (Python package installer for MetaboDirect and Python dependencies)
- numpy (Numerical computation library for array operations in MetaboDirect data processing)
- pandas (Data manipulation and I/O library for handling Formularity .csv molecular formula tables)
- seaborn (Statistical data visualization library for generating plots and heatmaps in MetaboDirect)
- py4cytoscape (Python-to-Cytoscape bridge for programmatic network construction and visualization)
- vegan (R package for ecological diversity metrics (chemodiversity) calculation)
- KEGGREST (R package for querying KEGG database to obtain putative pathway and module annotations)
- SYNCSA (R package for calculating diversity metrics in MetaboDirect chemodiversity analysis)
Examples
pip install metabodirect && python -c 'import metabodirect; print("Installation successful")' && metabodirect -h
Evaluation signals
- Successfully execute
metabodirect -h without errors; output displays command-line options and help text.
- Python import test:
python -c 'import metabodirect; print(metabodirect.__version__)' returns version string (e.g., 0.3.4).
- Verify all Python dependencies are installed:
pip show numpy pandas seaborn py4cytoscape statsmodels returns package information for each.
- Verify all R packages are installed:
Rscript -e 'library(vegan); library(KEGGREST); library(SYNCSA)' completes without package loading errors.
- Test end-to-end: run
metabodirect -h followed by metabodirect --version (if available) or a dry-run on sample data to confirm pipeline initialization.
- Check Cytoscape is accessible: Cytoscape should launch and FileTransfer app should be listed in app manager.
Limitations
- Installation requires internet access to download packages from PyPI and R CRAN repositories; offline environments need pre-cached packages.
- MetaboDirect requires both Python and R ecosystems, increasing system complexity and potential for version conflicts between language runtimes.
- R package pmartR (for normalization tests) may have compilation requirements on some systems; building from source can fail if system development tools are missing.
- Cytoscape 3.8+ and FileTransfer app installation are OS-specific and manual; no automated script provided in the README.
- Python 3.5 support (minimum specified version) is deprecated; testing on Python 3.8+ is recommended but not explicitly documented in the README.
Evidence
- [readme] MetaboDirect can be installed directly from PyPi using: pip install metabodirect: "MetaboDirect can be installed directly from PyPi using:
pip install metabodirect"
- [readme] MetaboDirect requires Python (3.5 and above), R (4 and above) and Cytoscape (3.8 and above) with the following libraries/modules: "MetaboDirect requires Python (3.5 and above), R (4 and above) and Cytoscape (3.8 and above) with the following libraries/modules:"
- [methods] Install MetaboDirect (v0.3.4) via Python Package Index with dependencies NumPy, pandas, seaborn, py4cytoscape, and matplotlib, ensuring compatibility on the target OS (Windows, Linux, or MacOS).: "Install MetaboDirect (v0.3.4) via Python Package Index with dependencies NumPy, pandas, seaborn, py4cytoscape, and matplotlib, ensuring compatibility on the target OS (Windows, Linux, or MacOS)."
- [readme] Additionally it can be installed from source by cloning its GitHub repository: "Additionally it can be installed from source by cloning its GitHub repository"
- [readme] Information about the arguments can be obtaining using the option -h/--help: metabodirect -h: "Information about the arguments can be obtaining using the option -h/--help:
metabodirect -h"
- [supplementary] The complete code for the MetaboDirect pipeline is freely available at its GitHub repository: https://github.com/Coayala/MetaboDirect: "The complete code for the MetaboDirect pipeline is freely available at its GitHub repository: https:// github.com/ Coaya la/ Metab oDire ct."
1---2name: command-line-tool-installation-and-configuration3description: "Use when before launching any MetaboDirect pipeline run on a new system or environment. Trigger conditions: (1) first-time setup on a target OS (Windows, Linux, or macOS); (2) environment lacks Python 3.5+, R 4.0+, or Cytoscape 3.8+;"4license: CC-BY-4.05---67# command-line-tool-installation-and-configuration89## Summary1011Installation and configuration of MetaboDirect and its dependencies (Python, R, Cytoscape, and domain libraries) to establish a working command-line environment for FT-ICR MS data analysis. This skill ensures all required computational infrastructure is in place before running the pipeline.1213## When to use1415Before launching any MetaboDirect pipeline run on a new system or environment. Trigger conditions: (1) first-time setup on a target OS (Windows, Linux, or macOS); (2) environment lacks Python 3.5+, R 4.0+, or Cytoscape 3.8+; (3) required Python packages (numpy, pandas, seaborn, py4cytoscape, statsmodels) or R packages (tidyverse, vegan, KEGGREST, SYNCSA, UpSetR, ggpubr, pmartR) are missing or outdated; (4) reproducibility demands pin specific versions of MetaboDirect (e.g., v0.3.4 for benchmarking).1617## When NOT to use1819- If MetaboDirect is already installed and verified with `metabodirect -h` — skip to data preparation and pipeline execution.20- If input is already a processed metabolomic feature table or molecular formula assignment (`.csv` format) — proceed directly to pipeline execution with `metabodirect` command, not installation.21- If targeting a system where system-level package management (conda, apt, Homebrew) conflicts with pip or manual R installation — consult the README and resolve environment conflicts first before attempting installation.2223## Inputs2425- System with internet access for package downloads26- Python ≥3.5 installation27- R ≥4.0 installation28- Cytoscape ≥3.8 installation29- PyPI or GitHub repository access3031## Outputs3233- Functional MetaboDirect command-line executable34- Installed Python dependencies (numpy, pandas, seaborn, py4cytoscape, statsmodels, more-itertools, argparse)35- Installed R packages (tidyverse, RColorBrewer, vegan, ggnewscale, ggpubr, KEGGREST, factoextra, UpSetR, pmartR, SYNCSA, ggvenn, ggrepel)36- Cytoscape with FileTransfer app enabled37- Environment configuration verified via `metabodirect -h`3839## How to apply4041Install MetaboDirect via PyPI or from source by cloning the GitHub repository, ensuring Python ≥3.5, R ≥4.0, and Cytoscape ≥3.8 are present on the target system. Install all listed Python dependencies (argparse, numpy, pandas, seaborn, more-itertools, py4cytoscape, statsmodels) and R packages (tidyverse, RColorBrewer, vegan, ggnewscale, ggpubr, KEGGREST, factoextra, UpSetR, pmartR, SYNCSA, ggvenn, ggrepel). In Cytoscape, ensure the FileTransfer app is installed. Verify installation by running `metabodirect -h` to confirm the command-line interface is accessible. Document the installed version and environment details (OS, Python/R versions, package versions) for reproducibility and troubleshooting.4243## Related tools4445- **Python** (Runtime environment and dependency manager for MetaboDirect core and package installation)46- **R** (Computational backend for statistical analysis, diversity metrics (vegan, SYNCSA), and visualization (ggpubr, ggnewscale))47- **Cytoscape** (Graph visualization and network analysis platform for biochemical transformation network generation and display)48- **pip** (Python package installer for MetaboDirect and Python dependencies)49- **numpy** (Numerical computation library for array operations in MetaboDirect data processing)50- **pandas** (Data manipulation and I/O library for handling Formularity .csv molecular formula tables)51- **seaborn** (Statistical data visualization library for generating plots and heatmaps in MetaboDirect)52- **py4cytoscape** (Python-to-Cytoscape bridge for programmatic network construction and visualization)53- **vegan** (R package for ecological diversity metrics (chemodiversity) calculation)54- **KEGGREST** (R package for querying KEGG database to obtain putative pathway and module annotations)55- **SYNCSA** (R package for calculating diversity metrics in MetaboDirect chemodiversity analysis)5657## Examples5859```60pip install metabodirect && python -c 'import metabodirect; print("Installation successful")' && metabodirect -h61```6263## Evaluation signals6465- Successfully execute `metabodirect -h` without errors; output displays command-line options and help text.66- Python import test: `python -c 'import metabodirect; print(metabodirect.__version__)'` returns version string (e.g., 0.3.4).67- Verify all Python dependencies are installed: `pip show numpy pandas seaborn py4cytoscape statsmodels` returns package information for each.68- Verify all R packages are installed: `Rscript -e 'library(vegan); library(KEGGREST); library(SYNCSA)'` completes without package loading errors.69- Test end-to-end: run `metabodirect -h` followed by `metabodirect --version` (if available) or a dry-run on sample data to confirm pipeline initialization.70- Check Cytoscape is accessible: Cytoscape should launch and FileTransfer app should be listed in app manager.7172## Limitations7374- Installation requires internet access to download packages from PyPI and R CRAN repositories; offline environments need pre-cached packages.75- MetaboDirect requires both Python and R ecosystems, increasing system complexity and potential for version conflicts between language runtimes.76- R package pmartR (for normalization tests) may have compilation requirements on some systems; building from source can fail if system development tools are missing.77- Cytoscape 3.8+ and FileTransfer app installation are OS-specific and manual; no automated script provided in the README.78- Python 3.5 support (minimum specified version) is deprecated; testing on Python 3.8+ is recommended but not explicitly documented in the README.7980## Evidence8182- [readme] MetaboDirect can be installed directly from PyPi using: pip install metabodirect: "MetaboDirect can be installed directly from [PyPi](https://pypi.org/project/metabodirect/0.1.1/) using: ```pip install metabodirect```"83- [readme] MetaboDirect requires Python (3.5 and above), R (4 and above) and Cytoscape (3.8 and above) with the following libraries/modules: "MetaboDirect requires Python (3.5 and above), R (4 and above) and Cytoscape (3.8 and above) with the following libraries/modules:"84- [methods] Install MetaboDirect (v0.3.4) via Python Package Index with dependencies NumPy, pandas, seaborn, py4cytoscape, and matplotlib, ensuring compatibility on the target OS (Windows, Linux, or MacOS).: "Install MetaboDirect (v0.3.4) via Python Package Index with dependencies NumPy, pandas, seaborn, py4cytoscape, and matplotlib, ensuring compatibility on the target OS (Windows, Linux, or MacOS)."85- [readme] Additionally it can be installed from source by cloning its GitHub repository: "Additionally it can be installed from source by cloning its [GitHub repository](https://github.com/Coayala/MetaboDirect)"86- [readme] Information about the arguments can be obtaining using the option -h/--help: metabodirect -h: "Information about the arguments can be obtaining using the option -h/--help: ```metabodirect -h```"87- [supplementary] The complete code for the MetaboDirect pipeline is freely available at its GitHub repository: https://github.com/Coayala/MetaboDirect: "The complete code for the MetaboDirect pipeline is freely available at its GitHub repository: https:// github.com/ Coaya la/ Metab oDire ct."
