Claude Skills by HolobiomicsLab

Use when after GNPS_GC molecular networking job completion, when you

'Use when when you have a GNPS molecular networking task ID (from GNPS1

Use when you have a GNPS-generated molecular network (classical or feature-based

Use when you have LC-MS/MS DDA data from one or more samples and need

Use when after preparing a feature table and MS/MS spectral data (mzML

Use when you have a CSV file with rows of molecule definitions (chemical

Use when when you have molecular structures (SMILES or graph formats)

Use when when you have a molecular target compound defined by SMILES,

Use when when you have a collection of molecules with known property

Use when you have two or more molecular structures (represented as SMILES

Use when you have multiple mass spectrum prediction models to compare

Use when when you have two or more lipid structures represented as labeled

Use when you have a trained GNN model predicting CCS values from molecular

Use when immediately after generating candidate transformation products

Use when you have 2D molecular structures (SMILES or SDF format) and

Use when you have a collection of molecular structures (with SMILES strings,

Use when after running spectrum-conditioned diffusion generation that

Use when you have molecular structures (SMILES strings or molecular graphs)

Use when when you have molecular structures in one format (e.g., SMILES

Use when when you have received or downloaded an SDF-formatted compound

Use when you have access to pre-trained MSGO model weights (PFAS or lipid

Use when when you have a set of chemical structures (SMILES strings or

Use when after an end-to-end neural model (CNN + transformer) has generated

Use when you are receiving molecular structures from external sources

Use when when you have a molecular structure in any representation (drawn

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

Use when you have trained a multitask NMR-to-structure model and need

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

Use when your goal is to assess whether a pretrained NMR2Struct model

Use when when you have executed the MultiModalSpectralTransformer architecture

Use when you have a pretrained encoder that produces fixed-size embeddings

Use when when you have paired mass spectra and molecular structure data

Use when when you have raw molecular structure representations (SMILES

Use when when you have validated RDKit molecule objects from chemical

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

Use when when you have molecular structures encoded as SMILES strings

Use when when you have native metabolite structures (SMILES or mol format)

Use when ingesting SMILES strings from CSV or other bulk molecular input

Use when after clustering pairwise mass differences into transformation

Use when after RAMClustR clustering of XCMS-detected features and prior

Use when you have EI-MS spectrum data (m/z and intensity pairs) from

Use when when you have metabolite structures (as SMILES strings) and

Use when when you have loaded a MoNA mass spectral library (GC-MS or

Use when when a trained Siamese neural network model makes predictions

Use when you have two or more spatial omics datasets (e.

Use when after completing the MS2LDA LDA modeling step when you have

Use when after LDA inference has produced a trained motifset (motifset.json

Use when after LDA has converged and inferred Mass2Motifs from preprocessed

Use when after executing MassQL queries against a MotifDB reference database

Use when you have a GNPS-generated classical or feature-based mass spectral