Chemivigilance — Chemical Structure Safety Analysis
Chemical safety tools: SMILES parsing, molecular descriptors (Lipinski Ro5), Morgan fingerprints, Tanimoto/Dice similarity, ICH M7 structural alert scanning, QSAR toxicity prediction, metabolite predi
13 toolschemivigilance
Parse Smiles
Parse a SMILES string and return molecular graph info (atom count, bond count, connected components).
smiles
Descriptors
Calculate Lipinski/physicochemical molecular descriptors: MW, LogP, TPSA, HBA, HBD, rotatable bonds, rings. Includes Rul
smiles
Fingerprint
Generate a Morgan/ECFP circular fingerprint with configurable radius and bit count.
smiles
Similarity
Compute Tanimoto and Dice similarity between two molecules using Morgan fingerprints.
smiles_asmiles_b
Structural Alerts
Scan a molecule for structural alerts (toxicophores) using the ICH M7 alert library. Returns matched alerts with categor
smiles
Predict Toxicity
Predict toxicity using QSAR models based on molecular structure and structural alert count.
smiles
Predict Metabolites
Predict Phase I/II metabolites from molecular structure. Returns a metabolite tree.
smiles
Safety Brief
Generate a comprehensive safety brief for a molecule: descriptors, structural alerts, toxicity predictions, and metaboli
smiles
Substructure
Check if a query substructure exists in a target molecule. Returns match count.
smilesquery
Alert Library
List all structural alerts in the ICH M7 library with names, categories, and descriptions.
no params
Ring Scan
Find the Smallest Set of Smallest Rings (SSSR) in a molecule. Returns ring sizes and atom indices.
smiles
Aromaticity
Detect aromatic rings and count π electrons per ring using Hückel's rule.
smiles
Molecular Formula
Get molecular weight and heavy atom count from SMILES.
smiles