public final class MoleculePropertyCalculator extends Object
| Modifier and Type | Method and Description |
|---|---|
static double |
getExactMass(org.helm.notation2.parser.notation.HELM2Notation helm2notation)
method to get the ExactMass for the whole HELM
|
static String |
getMolecularFormular(org.helm.notation2.parser.notation.HELM2Notation helm2notation)
method to get the MolecularFormular for the whole HELM
|
static double |
getMolecularWeight(org.helm.notation2.parser.notation.HELM2Notation helm2notation)
method to get the molecular weight for the whole HELM
|
static MoleculeProperty |
getMoleculeProperties(org.helm.notation2.parser.notation.HELM2Notation helm2notation)
method to get all molecule properties for one HELM2Notation
|
public static double getMolecularWeight(org.helm.notation2.parser.notation.HELM2Notation helm2notation)
throws BuilderMoleculeException,
org.helm.chemtoolkit.CTKException,
ChemistryException
helm2notation - input HELM2NotationBuilderMoleculeException - if the whole molecule can not be builtorg.helm.chemtoolkit.CTKException - general ChemToolKit exception passed to HELMToolKitChemistryException - if the Chemistry Engine can not be initializedpublic static double getExactMass(org.helm.notation2.parser.notation.HELM2Notation helm2notation)
throws BuilderMoleculeException,
org.helm.chemtoolkit.CTKException,
ChemistryException
helm2notation - input HELM2NotationBuilderMoleculeException - if the whole molecule can not be builtorg.helm.chemtoolkit.CTKException - general ChemToolKit exception passed to HELMToolKitChemistryException - if the Chemistry Engine can not be initializedpublic static String getMolecularFormular(org.helm.notation2.parser.notation.HELM2Notation helm2notation) throws BuilderMoleculeException, org.helm.chemtoolkit.CTKException, ChemistryException
helm2notation - input HELM2NotationBuilderMoleculeException - if the whole molecule can not be builtorg.helm.chemtoolkit.CTKException - general ChemToolKit exception passed to HELMToolKitChemistryException - if the Chemistry Engine can not be initializedpublic static MoleculeProperty getMoleculeProperties(org.helm.notation2.parser.notation.HELM2Notation helm2notation) throws BuilderMoleculeException, org.helm.chemtoolkit.CTKException, ExtinctionCoefficientException, ChemistryException
helm2notation - given HELM2 objectBuilderMoleculeException - if helm molecule can not be builtorg.helm.chemtoolkit.CTKException - general ChemToolKit exception passed to HELMToolKitExtinctionCoefficientException - if the extinction coefficient can not be calculatedChemistryException - if the Chemistry Engine can not be initializedCopyright © 2017. All rights reserved.