Release Date: 1 February 2008
NamederiveSDClusters - generates clusters of molecules
DescriptionderiveSDClusters 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.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 ValuederiveSDClusters 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 Topicssdcluster(1) licensing(5)