@TestClass(value="org.openscience.cdk.formula.IsotopePatternGeneratorTest") public class IsotopePatternGenerator extends Object
Constructor and Description |
---|
IsotopePatternGenerator()
Constructor for the IsotopeGenerator.
|
IsotopePatternGenerator(double minAb)
Constructor for the IsotopeGenerator.
|
Modifier and Type | Method and Description |
---|---|
IsotopePattern |
getIsotopes(IMolecularFormula molFor)
Get all combinatorial chemical isotopes given a structure.
|
public IsotopePatternGenerator()
public IsotopePatternGenerator(double minAb)
minAb
- Minimal abundance of the isotopes to be added
in the combinatorial searchpublic IsotopePattern getIsotopes(IMolecularFormula molFor)
molFor
- The IMolecularFormula to start