MolEngine SOAP Web Service (Version 1.0 Alpha)

The following operations are supported. For a formal definition, please review the Service Description.

• Convert
  Convert chemical formats. Parameter:
  
  • input - input structure
  • inputmimetype - input file format. Use null if unknown.
  • outputmimetype - output file format
• Generate2DCoordiantes
  Generate 2D coordinates. Parameter:
  
  • input - input structure
  • inputmimetype - input file format. Use null if unknown.
  • outputmimetype - output file format
• Generate3DCoordiantes
  Generate 3D coordinates. Parameter:
  
  • input - input structure
  • inputmimetype - input file format. Use null if unknown.
  • outputmimetype - output file format
• GetImage
  Get structure image. Parameter:
  
  • input - input structure
  • inputmimetype - input fileformat
  • outputformat - output image format: png, gif or jpg
  • width - specify image width
  • height - specify image height
  • margin - specify image margin
• GetInChI
  Get structure InChI String
• GetInChIKey
  Get structure InChI Key
• GetProperties
  Compute molecule properited, and return as xml
• GetSMILES
  Get structure SMILES
• GetVersion
  Get Version
• Kekulize
  Kekulize structure. Parameter:
  
  • input - input structure
  • inputmimetype - input file format. Use null if unknown.
  • outputmimetype - output file format
• Name2Structure
  Do name-to-structure conversion - Molengine Plugin needed
• NameLookup
  Do name/casno-to-structure look-up
• ParseFind
  Do name/casno-to-structure look-up
• RemoveHydrogens
  Remove hydrogen atoms. Parameter:
  
  • input - input structure
  • inputmimetype - input file format. Use null if unknown.
  • outputmimetype - output file format
• Structure2Name
  Generate IUPAC name - Molengine Plugin needed