GNPS Npclassifier From Smiles
NP Classifier: de novo natural-product biosynthetic classification of an arbitrary chemical structure from its SMILES. Returns the predicted biosynthetic pathway, superclass, and class, plus an is_glycoside flag. Unlike chemical-ontology classifiers, NP Classifier organizes molecules by natural-product biosynthesis (e.g. alkaloids, terpenoids, polyketides), making it the standard for annotating metabolites and natural products in untargeted metabolomics / molecular-networking workflows. Works o…
Overview
NP Classifier: de novo natural-product biosynthetic classification of an arbitrary chemical structure from its SMILES. Returns the predicted biosynthetic pathway, superclass, and class, plus an is_glycoside flag. Unlike chemical-ontology classifiers, NP Classifier organizes molecules by natural-product biosynthesis (e.g. alkaloids, terpenoids, polyketides), making it the standard for annotating metabolites and natural products in untargeted metabolomics / molecular-networking workflows. Works on any SMILES (no library lookup needed). Example: caffeine SMILES 'CN1C=NC2=C1C(=O)N(C)C(=O)N2C' -> class 'Purine alkaloids', superclass 'Pseudoalkaloids', pathway 'Alkaloids', is_glycoside false.
Schema
JSON Schema the agent (or your API call) must match.
Examples (1)
Default GNPS Npclassifier From Smiles call
Anonymous-safe example. Rate-limited; no sign-in required.
Identifiers
- Catalog ID
- tu_GNPS_npclassifier_from_smiles
- Tool name
- GNPS_npclassifier_from_smiles
- Added
- 2026-07-29 18:13Z
- Tags
- tooluniverse