Daylight v4.9
Release Date: 1 February 2008

Name

deriveSDClusters - generates clusters of molecules

Description

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

Options

MIN_FP_PATH_SIZE [INTEGER]
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.
MAX_FP_PATH_SIZE [INTEGER]
Sets the maximum fingerprint path size (valid range 0 to 19). The default value is 19.
MIN_COVERAGE [NUMBER]
Sets the minimum scaffold coverage (scalar values from 0.0 to 1.0) with the default value at 0.3.
TOPO_OPTION [DX_CSS_DEFAULT|DX_CSS_SIMPLE_TOPOLOGY]
Sets topology to full or simple, i.e., no ring bond counts used. The default is full (DX_CSS_DEFAULT).
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

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)