Claude Skills by HolobiomicsLab

Use when after training a CNN model on labeled rt×mz two-dimensional

Use when after training a deep-learning model on paired MS/MS spectra

Use when you have a pre-trained MSGO model checkpoint (PFAS or lipid

Use when when PSM files from heterogeneous proteomics search engines

Use when you have a ProForma 2.0 peptidoform string (e.g., DLTDYLM[Oxidation]K)

Use when you have a pair of MS/MS spectra—one from a known compound and

Use when you need to simulate LC-MS/MS spectra for a specific biomolecule

Use when after MS-DIAL peak character estimation has grouped LC-MS features

Use when you have a raw GCxGC-MS chromatogram in NetCDF format (.cdf

Use when you have a trained neural network model of microbiome-metabolome

Use when evaluating whether a mass spectrometry data analysis platform

Use when you need to understand or document the structural organization

Use when when you need to understand how a multi-instrument mass spectrometry

Use when after metabolic correlation modules have been identified via

Use when releasing a new version of a Python package, validating packaging

'Use when after installing a Python package (especially one with optional

Use when after rewriting or refactoring a Python module (such as calculate_feature_overlap.py

Use when you have mass spectrometry imaging data in multiple vendor or

Use when when a major version release (e.g., v1.x → v2.0.0) deprecates

Use when after identifying and naming metabolic correlation modules from

Use when after a trained CNN model has generated molecular embeddings

Use when you have a curated dataset of small molecules with SMILES, optional

Use when you have raw molecular structures in SMILES or SDF format and

Use when after molecular formulas have been assigned to detected peaks

Use when you have a formula-assigned FT-ICR MS dataset (CSV or tab-delimited

Use when you have SMILES strings or 2D molecular structures of N-Me derived

Use when you have a set of molecular SMILES strings and need to prepare

Use when you have 1D ¹H and/or ¹³C NMR spectra (as preprocessed numerical

Use when you have canonicalized SMILES strings from a chemical structure

Use when when setting up a ViMMS chemical sampling environment and you

Use when you have raw molecular datasets (e.g., METLIN-CCS, CCSBase)

Use when when you have a set of SMILES strings representing small molecules

Use when you have raw molecular structures in SMILES or SDF format and

Use when when you have a query mass spectrum and a set of candidate molecular

Use when you have a collection of chemical structures in SMILES format

Use when you have a collection of chemical structures (SMILES, InChI,

Use when you have a collection of chemical structures (80,000+ molecules

Use when when you need to train or evaluate a graph neural network for

Use when when you have a collection of molecular structures (SMILES or

Use when you have a collection of molecules represented as CSV or EXCEL

Use when after SMILES standardization when you have a table of translated

Use when when you have molecular structures (SMILES or explicit graph

Use when you have a set of molecules (as SMILES strings in CSV format)

Use when you have downloaded and extracted a GNPS archive (from METABOLOMICS-SNETS,

Use when you have untargeted metabolomics peak intensity data and spectral

Use when you have a set of chemical structures (small molecules, metabolites,

Use when you have loaded a collection of molecular fingerprint vectors

Use when you have a collection of small molecules in standardized format

Use when you have natural product molecules (or compounds from natural

Use when you have annotated metabolite structures (with SMILES strings)