Claude Skills by HolobiomicsLab

Use when when computing molecular descriptors from SMILES strings using

Use when use when the workflow requires descriptor-fingerprint-feature-engineering.

Use when when you have a trained BitterPredict classifier, a dataset

Use when when you have calculated molecular descriptors from validated

Use when when preparing metabolomics abundance tables with left-censored

Use when you have raw LC-MS data in mzML format with regions of interest

Use when when you need to onboard developers into a modular, object-oriented

Use when when you have cloned a Python package repository and need to

Use when you need to run a local test suite, contribute code changes

Use when you have a set of SMILES or molecular structures and need to

Use when you have raw mass spectrometry data from a DIA acquisition method

Use when you have raw DIA mass spectrometry files in timsTOF (.d), TripleTOF

Use when you have a batch of DIA mass spectrometry raw files (.raw, .d,

Use when when you have centroided, data-dependent acquisition (ddMS2)

Use when after loading log-transformed metabolomics feature abundance

Use when when you have computed statistical or classification results

Use when after running targeted peak detection in TARDIS (screening_mode

'Use when after performing left-join operations on cleaned organism,

Use when after applying a matrix directive variant (fields_to_headers,

Use when after integrating and curating raw structure-organism pairs

Use when when analyzing tandem MS/MS spectra with SIMILE V2 and you want

Use when after preprocessing and normalizing count matrices from transcriptomics

Use when you have completed a two-group or multi-group differential expression

Use when when you have a LipidomicsExperiment object with logged and

Use when you have raw metabolomics data structured as a matrix with metabolites

Use when you have preprocessed and normalized metabolite measurements

Use when you have normalized and aligned lipidomic and metabolomic spectral

Use when after raw mass spectrometry data has been converted to a peak

Use when when you have multi-modal spectroscopic data (IR, Raman, UV-Vis,

Use when after propagating diffusion scores through the FELLA metabolite

Use when when exporting quantified MSI data as HDF5 containers following

Use when you have high-dimensional feasible flux distributions sampled

Use when after data preprocessing and standardization of a metabolomics

Use when you have computed high-dimensional embeddings (e.

Use when after generating large feasible flux distributions (e.g., 1

Use when when you have deposited mass spectrometry imaging data in NetCDF

Use when after computing a Jacobian matrix from covariance data and extracting

Use when you have harmonized metabolite results from multiple independent

Use when when you have intermediate JSON data that must be selectively

Use when you have raw or partially organized natural products data from

Use when after editing core R scripts in the Core-Match repository and

Use when normalizing metabolomics data using both QC and biological samples

Use when you have raw LC-MS metabolomics data from multiple disease groups

Use when you have metabolite-disease correlation scores and protein association

Use when when you have detected feature tables from two or more LC-IMS-MS/MS

Use when when you have ionized adduct structures (in SMILES or MOL format)

Use when you have a sparse pairwise distance matrix derived from nearest

Use when after batch effect removal and data integration, when you have

Use when you have pre-computed feature-hashed spectrum vectors and nearest

Use when you have normalized peak intensity data (or absence/presence