Difference between revisions of "Cdk (host object)"

From BioUML platform
Jump to: navigation, search
(Host objects added)
 
m (Protected "Cdk (host object)": Autogenerated page (‎[edit=sysop] (indefinite)))
 

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)
Personal tools
Namespaces

Variants
Actions
BioUML platform
Community
Modelling
Analysis & Workflows
Collaborative research
Development
Virtual biology
Wiki
Toolbox