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User's Manual
Poster
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:
INFORMATICS
- 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
PROPERTIES
- 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
REACTIONS
- getTransform - applies a specified
transform to one or more input SMILES
ANALYSES
- 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
OPEN INTERFACE
- executeProgram
- enables the use of any program conforming
to the PipeTalk protocol to be accessed via a web service