Spectroscopy class
Provides utilities for simulating and interpreting various spectroscopic data including NMR, IR, UV-Vis and Mass Spectrometry based on molecular structures.
Constructors
Properties
- hashCode → int
-
The hash code for this object.
no setterinherited
- runtimeType → Type
-
A representation of the runtime type of the object.
no setterinherited
Methods
-
noSuchMethod(
Invocation invocation) → dynamic -
Invoked when a nonexistent method or property is accessed.
inherited
-
toString(
) → String -
A string representation of this object.
inherited
Operators
-
operator
==(
Object other) → bool -
The equality operator.
inherited
Static Methods
-
getExperimentalData(
String smiles) → Future< Map< String, dynamic> > - Attempts to fetch experimental spectroscopic data from PubChem if available
-
simulateCarbonNmr(
String smiles) → Future< Map< String, dynamic> > - Simulates a 13C NMR spectrum based on a SMILES structure
-
simulateIrSpectrum(
String smiles) → Future< Map< String, dynamic> > - Simulates an IR spectrum based on a SMILES structure
-
simulateMassSpectrum(
String smiles) → Future< Map< String, dynamic> > - Simulates a mass spectrum based on a SMILES structure
-
simulateProtonNmr(
String smiles) → Future< Map< String, dynamic> > - Simulates a 1H NMR spectrum based on a SMILES structure
Constants
- chempubBaseUrl → const String
- Base URL for PubChem API