Daylight v4.9
Release Date: 1 February 2008

Name

deriveScaffold - generates a scaffold from a group of molecules

Description

deriveScaffold parses a list of SMILES and generates a single scaffold that captures all common substructure elements including ring topology using a Java-based web service with SOAP messaging.

As defined by the WSDL the input/output SOAP messages are as follows. Input: List of SMILES strings, TOPO_OPTION, ERRORLEVEL

Output: SMARTS scaffold, error message

Options

TOPO_OPTION [DX_CSS_DEFAULT|DX_CSS_SIMPLE_TOPOLOGY|DX_CSS_USE_TORDER_ONLY]
Sets topology to full (DX_CSS_DEFAULT, default), simple with no ring bond counts used (DX_CSS_SIMPLE_TOPOLOGY) and uses only atoms with TORDER properties set, e.g. as a result of using transforms, (DX_CSS_USE_TORDER_ONLY) Note: If mulitple TOPO_OPTION-value pairs are supplied, the individual values will be combined and all will be used .
MIN_FRAGMENT [INTEGER]
Sets the minimum fragment path size (valid range 0 to 19). with the default value at 0. Increasing the minimum fragment path size eliminates potential scaffolds that are smaller than the set size.
ERRORLEVEL [INTEGER]
Sets minimum level for errors to be reported along with more serious errors. Possible values are: 
     0  No messages
     1  Might be of interest but not an error
     2  Something abnormal; may require attention
     3  Requested operation cannot be carried out
     4  Serious error; program cannot continue

Return Value

deriveScaffold returns a blank string if it does not succeed. In addition, it returns a set of error messages if the errorlevel is not set to 0.

Related Topics

dt_commonsubstruct(3) licensing(5)