chem_nor
library
Classes
ChemNOR
ChemNOR class is responsible for finding relevant chemical compounds
based on an application description.
ElementData
Periodic table data and utilities.
IupacNaming
Utilities for IUPAC naming of chemical compounds.
MolecularWeight
Provides utilities for calculating molecular weights of chemical compounds.
MoleculeVisualizer
Provides utilities for visualizing chemical structures from SMILES notation
PeriodicTable
Utility class for periodic table operations
ReactionBalancer
A class for balancing chemical equations
SafetyData
Provides access to chemical safety data, including hazard classifications,
safety precautions, and regulatory information.
SmilesParser
A parser for SMILES (Simplified Molecular Input Line Entry System) notation.
Spectroscopy
Provides utilities for simulating and interpreting various spectroscopic data
including NMR, IR, UV-Vis and Mass Spectrometry based on molecular structures.
Functions
calculateMolecularWeight (String formula → Future <double ?
Convenience function to calculate molecular weight from a chemical formula.
convertMolesToGrams (double moles , double molarMass → double
Unit conversion utilities.
drawMolecule (String smiles → String
Draw a molecule visualization based on its SMILES string
generateIupacName (String smiles → Future <String ?
Convenience function to generate an IUPAC name from a SMILES notation.
getMoleculeSvg (String smiles → Future <String
Get an SVG representation of a molecule
getSafetyData (String chemical → Future <Map <String dynamic >
Convenience function to get safety data for a chemical.
getSmilesDetails (String smiles → Future <Map <String dynamic >
Gets detailed information about a molecule from its SMILES string.
interpretNmr (String smiles → Future <String
Interprets a 1H NMR spectrum from a SMILES string
isSmilesValid (String smiles → bool
Validates if a SMILES string is properly formatted.
parseFormula (String formula → Map <String int
Parses chemical formulas into a map of element symbols and their counts.
Example: "C6H12O6" => {"C": 6, "H": 12, "O": 6}
parseSmiles (String smiles → Map <String dynamic >
Parses SMILES strings and returns structural information.
simulateCarbonNmr (String smiles → Future <Map <String dynamic >
Simulates a carbon NMR spectrum from a SMILES string
simulateIrSpectrum (String smiles → Future <Map <String dynamic >
Simulates an IR spectrum from a SMILES string
simulateMassSpectrum (String smiles → Future <Map <String dynamic >
Simulates a mass spectrum from a SMILES string
simulateProtonNmr (String smiles → Future <Map <String dynamic >
Simulates a proton NMR spectrum from a SMILES string
