Release Date: 1 February 2008
Namesdcluster - perform scaffold-directed clustering
Unix Synopsissdcluster [options] in.tdt [out.tdt]
Descriptionsdcluster parses a small-sized list of SMILES and partitions the input SMILES into clusters with significant scaffolds.
The input file must be a SMILES file that may include space-separated names.
Default output is to stdout. The output is in TDT format and is compatible with listclusters and showclusters. The clusters are designated with the CL<> datatype. The TDT output also includes the SMARTS representation of the scaffold (which may contain more than one fragment) and a minimum coverage value for each cluster, attached to the first TDT in each cluster (like kmodes).
Sets the minimum coverage (scalar value between 0.00 and 1.0) for any molecule in a cluster with the default at 0.3.-MAX_FP_PATH_SIZE <number>
Sets the maximum fingerprint path length with a potential range of 0 to 19. The default is 19.-MIN_FP_PATH_SIZE <number>
Sets the minimum fingerprint path length with a potential range of 0 to 19. The default is O.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).-SKIP_RECORDS <number>
Sets the number of records in the input file to skip. The default value is 0.-DO_RECORDS <number>
Sets the number of records from the input file to be processed. The default is 10,000.-SHOW_ERRORLEVEL [ALL|NOTE|WARNING|ERROR|FATAL]
Sets minimum level for errors to be reported along with more serious errors. Possible values are:
-HELP [TRUE|FALSE]NOTE|ALL Might be of interest but not an error WARNING Something abnormal; may require attention ERROR Requested operation cannot be carried out FATAL Serious error; program cannot continue
Prints the help message. Default is FALSE. Setting -HELP to TRUE or using -h prints the help message to stout.-VERSION [TRUE|FALSE]
Prints the program version. Default is FALSE. Setting -VERSION to TRUE prints the program version to stout.
Return ValueReturns 0 to its environment on success, or 1 on error, in which case a diagnostic message is printed:
Daylight Licenseprograms: cluster
Related Topicslicensing(5) options(5)