Daylight Web Services Demo

• 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-base 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 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

• See the application Help page for demo instructions.

Daylight Evaluations