Daylight v4.9
Release Date: 1 February 2008

Name

generateRTable - generates Rtable information from a scaffold-based cluster

Description

generateRTable parses a single, scaffold-based cluster of molecules such as those generated by deriveSDclusters and determines the Rgroups for that scaffold. Please note that in order to generate an rtable, the input SMARTS scaffold cannot have more than four fragments. In fact, the most useful R-tables are those where the number of scaffold fragments is kept to one or two. Therefore if you are using deriveSDclusters/deriveScaffold to generate the input information, you may need to set the MIN_FP_PATH_SIZE/MIN_FRAGMENT option to a larger value in order to to get a better scaffold. Also be aware that if an input scaffold is highly symmetric then the program will automatically switch to non-exhaustive matches.

As defined by the WSDL the input/output SOAP messages are as follows. Input: Cluster object consisting of SMARTS scaffold, list of member SMILES, list of cluster properties (name-value pairs), ERRORLEVEL

The list of cluster properties is optional and may be the same as that generated by deriveSDCluster.

Output: List of RTable row objects with one object per input SMILES [RTable row (molecule ID and Rgroups consisting of an array of SMARTS strings)], error messages

Options

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

generateRTable 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

deriveSDCluster(1) deriveScaffold(1) licensing(5)