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Claude Skills by HolobiomicsLab
github.com/HolobiomicsLab4,372 skills13 installs12,718 views
- Molecular Fingerprint Generation And EncodingUse when when you have paired tandem MS spectra and corresponding molecularVotes: 0GitHub stars: 16
- Molecular Fingerprint GenerationUse when when you have annotated chemical structures (SMILES or InChIVotes: 0GitHub stars: 16
- Molecular Fingerprint ParsingUse when you have received a JSON response from the CSI:FingerID webVotes: 0GitHub stars: 16
- Molecular Fingerprint PredictionUse when you have tandem MS/MS spectra paired with known molecular structuresVotes: 0GitHub stars: 16
- Molecular Fingerprint Representation LearningUse when when you have labeled mass-spectrometry spectral data (precursorVotes: 0GitHub stars: 16
- Molecular Fingerprint Structural Similarity TanimotoUse when when evaluating how well mass spectral similarity scores correlateVotes: 0GitHub stars: 16
- Molecular Formula Assignment And ValidationUse when you have a calibrated FT-ICR transient (ESI_NEG or similar ionizationVotes: 0GitHub stars: 16
- Molecular Formula Assignment'Use when you have acquired MS/MS spectra (in MGF format with requiredVotes: 0GitHub stars: 16
- Molecular Formula CalculationUse when you have user-specified lipid class constraints (e.Votes: 0GitHub stars: 16
- Molecular Formula Computation From StructureUse when processing tandem MS/MS libraries in mgf format (such as GNPS)Votes: 0GitHub stars: 16
- Molecular Formula Database FilteringUse when when you need to constrain a large metabolite database to aVotes: 0GitHub stars: 16
- Molecular Formula Heteroatom ClassificationUse when after molecular formula assignment has been completed on detectedVotes: 0GitHub stars: 16
- Molecular Formula Inference From AdductsUse when when you have grouped features consolidated into empirical compoundsVotes: 0GitHub stars: 16
- Molecular Formula Isotopic Profile MatchingUse when you have detected peaks from untargeted LC/HRMS analysis (viaVotes: 0GitHub stars: 16
- Molecular Formula Parsing And ValidationUse when you have received a formula-assigned FT-ICR MS dataset (CSVVotes: 0GitHub stars: 16
- Molecular Formula Parsing From SmilesUse when you have a query MS/MS spectrum with a SMILES string and adductVotes: 0GitHub stars: 16
- Molecular Formula Prediction From FragmentationUse when you have MS/MS fragmentation spectra (from Orbitrap or Q-TOFVotes: 0GitHub stars: 16
- Molecular Formula PredictionUse when you have 1D ¹H or ¹³C NMR spectra from an unknown organic compoundVotes: 0GitHub stars: 16
- Molecular Formula Property DerivationUse when you have filtered FT-ICR MS peak data with valid molecular formulaVotes: 0GitHub stars: 16
- Molecular Formula Quality AssessmentUse when immediately after formula assignment from raw FT-ICR MS peakVotes: 0GitHub stars: 16
- Molecular Formula Representation And ManipulationUse when you need to represent, validate, and manipulate molecular compositionsVotes: 0GitHub stars: 16
- Molecular Formula Search AssignmentUse when you have a recalibrated FT-ICR mass spectrum (Bruker .d formatVotes: 0GitHub stars: 16
- Molecular Formula To Carbon Count ExtractionUse when when you have a feature list from HRMS data with molecular formulaVotes: 0GitHub stars: 16
- Molecular Formula ValidationUse when when you have a feature list from HRMS with tentatively assignedVotes: 0GitHub stars: 16
- Molecular Fragment Assembly From Transformer PredictionsUse when when you have encoded spectral features (from a CNN featurizerVotes: 0GitHub stars: 16
- Molecular Fragment Prediction InterpretationUse when you have an experimental tandem mass spectrum (collision energyVotes: 0GitHub stars: 16
- Molecular Fragment PredictionUse when when you have an experimental tandem mass spectrum (m/z peaksVotes: 0GitHub stars: 16
- Molecular Geometry File ParsingUse when when you have a molecular structure in XYZ or similar coordinateVotes: 0GitHub stars: 16
- Molecular Geometry Neural Network Potential EvaluationUse when after RDKit has generated multiple conformations for a moleculeVotes: 0GitHub stars: 16
- Molecular Graph Construction From SmilesUse when you have raw SMILES strings from a chemical database (e.g.,Votes: 0GitHub stars: 16
- Molecular Graph Encoder Decoder TrainingUse when when you have a training dataset of NMR spectra-derived molecularVotes: 0GitHub stars: 16
- Molecular Graph Neural Network AdaptationUse when you have an in-house collection of liquid chromatography spectraVotes: 0GitHub stars: 16
- Molecular Graph Representation EncodingUse when when you have a collection of molecular structures (as InChIVotes: 0GitHub stars: 16
- Molecular Graph Representation LearningUse when when you have molecular structures (SMILES or chemical graphs)Votes: 0GitHub stars: 16
- Molecular Identifier Completeness VerificationUse when during MSP, MGF, JSON, or CSV file parsing when standardizingVotes: 0GitHub stars: 16
- Molecular Network Annotation IntegrationUse when you have a GNPS mass spectral molecular network (classical orVotes: 0GitHub stars: 16
- Molecular Network Attribute EnrichmentUse when you have a GNPS mass spectral molecular network (in .graphmlVotes: 0GitHub stars: 16
- Molecular Network Clustering And AnalysisUse when after generating candidate transformed structures from biotransformationVotes: 0GitHub stars: 16
- Molecular Network Construction For MetabolomicsUse when you have untargeted metabolomics data (e.g., LC-MS/MS spectra)Votes: 0GitHub stars: 16
- Molecular Network Feature AnnotationUse when when you have both (1) a molecular network graph from GNPS withVotes: 0GitHub stars: 16
- Molecular Network Graph ConstructionUse when after completing dereplication and cosine similarity clusteringVotes: 0GitHub stars: 16
- Molecular Network Graph ManipulationUse when you have a GNPS-generated classical or feature-based molecularVotes: 0GitHub stars: 16
- Molecular Network Graph ParsingUse when after GNPS_GC molecular networking job completion, when youVotes: 0GitHub stars: 16
- Molecular Network Metadata Organization'Use when when you have a GNPS molecular networking task ID (from GNPS1Votes: 0GitHub stars: 16
- Molecular Network Node AnnotationUse when you have a GNPS-generated molecular network (classical or feature-basedVotes: 0GitHub stars: 16
- Molecular Networking ConstructionUse when you have LC-MS/MS DDA data from one or more samples and needVotes: 0GitHub stars: 16
- Molecular Networking Parameter ConfigurationUse when after preparing a feature table and MS/MS spectral data (mzMLVotes: 0GitHub stars: 16
- Molecular Property Data StructuringUse when you have a CSV file with rows of molecule definitions (chemicalVotes: 0GitHub stars: 16
- Molecular Representation EncodingUse when when you have a molecular target compound defined by SMILES,Votes: 0GitHub stars: 16
- Molecular Similarity CalculationUse when you have two or more molecular structures (represented as SMILESVotes: 0GitHub stars: 16