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User's Manual
Daylight Web Services
Network access to chemistry-oriented processes    

Daylight Web Services provide a valuable mechanism for delivering chemistry programs within an organization. Web services use standard, open protocols to pass parameter data along with a particular service request over a network, thus triggering an action and the return of a defined response. Daylight Web Services use standard protocols with SOAP messaging to provide easy access to Daylight functions and are ready to use in user-designed workflows, web-based applications, or web-based applications.

The following Web Services are currently available:

  • canonicalizeSmiles - parses a list of molecules or reactions and generates the corresponding canonical SMILES

  • convertStructure - interconverts data and structures between MDL chemical table-based file formats and Daylight SMILES-based formats

  • desaltSmiles - strips salts from structures based upon a user-defineable list

  • getDepiction - converts a single SMILES string or TDT into a structural diagram in GIF or PNG format

  • normalizeSmiles - standardizes structures based upon a list of SMIRKS transforms

  • getClogP - calculates the both the logarithm of the computed octanol-water partition coefficient (clogP) and molar refractivity (cmr)

  • getProperties - calculates values for a specified list of different physical properties for one or more input SMILES

  • getTautomers - calculates tautomers for input SMILES

  • getTransform - applies a specified transform to one or more input SMILES

  • generateRTable - parses a single, scaffold-based cluster of molecules and determines the RGroups for that scaffold

  • deriveScaffold - generates a single SMARTS® scaffold that captures all common substructure elements including ring topology from a list of SMILES

  • deriveSDClusters - partitions moderately-sized sets of input SMILES into clusters with significant scaffolds

  • executeProgram - enables the use of any program conforming to the PipeTalk protocol to be accessed via a web service