| Package | Description |
|---|---|
| org.helm.notation2.calculation | |
| org.helm.notation2.tools |
| Modifier and Type | Method and Description |
|---|---|
static double |
MoleculePropertyCalculator.getExactMass(org.helm.notation2.parser.notation.HELM2Notation helm2notation)
method to get the ExactMass for the whole HELM
|
static String |
MoleculePropertyCalculator.getMolecularFormular(org.helm.notation2.parser.notation.HELM2Notation helm2notation)
method to get the MolecularFormular for the whole HELM
|
static double |
MoleculePropertyCalculator.getMolecularWeight(org.helm.notation2.parser.notation.HELM2Notation helm2notation)
method to get the molecular weight for the whole HELM
|
static MoleculeProperty |
MoleculePropertyCalculator.getMoleculeProperties(org.helm.notation2.parser.notation.HELM2Notation helm2notation)
method to get all molecule properties for one HELM2Notation
|
| Modifier and Type | Method and Description |
|---|---|
static List<org.helm.chemtoolkit.AbstractMolecule> |
BuilderMolecule.buildMoleculefromPolymers(List<org.helm.notation2.parser.notation.polymer.PolymerNotation> polymers,
List<org.helm.notation2.parser.notation.connection.ConnectionNotation> connections)
method to build molecules for the whole HELMNotation
|
static RgroupStructure |
BuilderMolecule.buildMoleculefromSinglePolymer(org.helm.notation2.parser.notation.polymer.PolymerNotation polymernotation)
method to build a molecule for a single polymer
|
Double |
WebService.calculateMolecularWeight(String notation)
method to calculate from a non-ambiguous HELM input the molecular weight
|
String |
WebService.generateCanSMILESForHELM2(String notation)
method to generate a SMILES representation for a whole HELM2 input
|
byte[] |
WebService.generateImageForHELMMolecule(String notation)
method to generate a HELM molecule
|
byte[] |
WebService.generateImageForMonomer(Monomer monomer,
boolean showRgroups)
method to generate an image for a monomer
|
static byte[] |
Images.generateImageHELMMolecule(org.helm.notation2.parser.notation.HELM2Notation helm2notation)
method to generate an image of the HELM molecule
|
static byte[] |
Images.generateImageofMonomer(Monomer monomer,
boolean rgroupsInformation)
generates an image of the atom/bond representation of monomer
|
static String |
MDLUtils.generateMDL(org.helm.notation2.parser.notation.HELM2Notation helm2notation)
method to generate MDL for a HELM molecule
|
String |
WebService.generateSMILESForHELM2(String notation)
method to generate a SMILES representation for a whole HELM2 input
|
static String |
SMILES.getCanonicalSMILESForAll(org.helm.notation2.parser.notation.HELM2Notation helm2notation)
method to generate canonical smiles for the whole HELMNotation
|
static String |
SMILES.getCanonicalSMILESForPolymer(org.helm.notation2.parser.notation.polymer.PolymerNotation polymer)
method to generate canonical smiles for one single PolymerNotation
|
String |
WebService.getMolecularFormula(String notation)
method to calculate from a non-ambiguous HELM input the molecular formula
|
List<String> |
WebService.getMolecularProperties(String notation)
method to calculate froma non-ambiguous HELM input the molecular
properties: molecular formula, molecular weight, exact mass, extinction
coefficient
|
static org.helm.chemtoolkit.AbstractMolecule |
BuilderMolecule.getMoleculeForMonomer(Monomer monomer)
method to build a molecule for a given monomer
|
static String |
SMILES.getSMILESForAll(org.helm.notation2.parser.notation.HELM2Notation helm2notation)
method to generate smiles for the whole HELMNotation
|
static String |
SMILES.getSMILESforPolymer(org.helm.notation2.parser.notation.polymer.PolymerNotation polymer)
method to generate smiles for one single PolymerNotation
|
static org.helm.chemtoolkit.AbstractMolecule |
BuilderMolecule.mergeRgroups(org.helm.chemtoolkit.AbstractMolecule molecule)
method to merge all unused rgroups into a molecule
|
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