Difference between revisions of "Cdk (host object)"

Latest revision as of 14:57, 16 May 2013

Host object name

cdk

Class

JavaScriptCDK

Plugin

biouml.plugins.chemoinformatics (chemoinformatics plugin)

[edit] JavaScript host object

ScriptableObject cdk

Provides CDK-derived functionality

[edit] Functions:

• Structure addExplicitHydrogens(Structure molecule)
• Structure addImplicitHydrogens(Structure molecule)
• boolean areIsomorphic(Structure molecule1, Structure molecule2)
• double calculateMass(Structure molecule)
• String calculateRMSD(Structure[] molecules)
• String calculateSMILES(Structure molecule)
• String calculateTanimoto(Structure[] calculateFor)
• String determineFormat(String path)
• IChemFormat determineIChemFormat(String path)
• IChemFormat determineIChemFormatOfString(String content)
• boolean fingerPrintMatches(Structure molecule, Structure subStructure)
• Structure fromCml(String cml)
• Structure fromSMILES(String SMILES)
• Structure fromString(String molstring)
• Structure[] generate2dCoordinates(Structure[] molecules)
• IChemFormat getFormat(String type)
• String getFormats()
• MoleculesInfo getInfo(String path)
• String getMDLMolfileString(Structure molecule)
• int getNoMolecules(String path)
• Object getProperty(Structure molecule, String property)
• Structure[] getSmartsMatches(Structure molecule, String smarts)
• Structure[] getSubstructures(Structure molecule, Structure substructure)
• IChemFormat guessFormatFromExtension(String type)
• boolean has2d(Structure mol)
• boolean has3d(Structure mol)
• boolean isConnected(Structure molecule)
• boolean isValidSmarts(String SMARTS)
• Structure[] kabsch(molecules Structure[], Structure molecule)
• Structure[] loadConformers(String path)
• Structure loadMolecule(String path)
• Structure[] loadMolecules(String path)
• Structure[] loadSMILESFile(String path)
• Structure mcss(molecules Structure[])
• String molecularFormula(Structure molecule)
• Structure[] partition(Structure molecule)
• boolean perceiveAromaticity(Structure mol)
• Structure removeExplicitHydrogens(Structure molecule)
• Structure removeImplicitHydrogens(Structure molecule)
• boolean smartsMatches(Structure molecule, Strung smarts)
• boolean subStructureMatches(Structure molecule, Structure subStructure)
• int totalFormalCharge(Structure molecule)