Daylight v4.9
Release Date: 1 February 2008


deriveSDClusters - generates clusters of molecules


deriveSDClusters parses a moderately-sized list of SMILES and partitions the input SMILES into clusters with significant scaffolds 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, list of options as name-value pairs, errorlevel

Output: List of objects with one object [(SMARTS scaffold, list of member SMILES, properties, error message)] per output cluster where the properties is a list of cluster id, minimum coverage, and number of members


Sets the minimum fingerprint path size (valid range 0 to 19). with the default value at 0. Increasing the minimum fingerprint path size eliminates potential scaffolds that are smaller than the set size.
Sets the maximum fingerprint path size (valid range 0 to 19). The default value is 19.
Sets the minimum scaffold coverage (scalar values from 0.0 to 1.0) with the default value at 0.3.
Sets topology to full or simple, i.e., no ring bond counts used. The default is full (DX_CSS_DEFAULT).
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

deriveSDClusters 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

sdcluster(1) licensing(5)