Daylight v4.9
Release Date: 1 February 2008


deriveScaffold - generates a scaffold from a group of molecules


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


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 .
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.
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)