Daylight v4.9
Release Date: 1 February 2008

Name

desaltSmiles - removes salts from a SMILES string

Description

desaltSmiles parses a list of SMILES and removes salts based upon a salt table or an actual list of salts that is provided as part of the input SOAP message using a Java web service.

In order to utilize a user-provided table instead of the default, the environment variable DY_SALT_DATA must be set to the location of the new table. If the user-provided table has more than one class listed, then the class number to be used can be specified in the input message. Lastly, if a list of salts is provided with the input message, then this list is used in place of either the default or user-provided table.

As defined by the WSDL the input/output SOAP messages are as follows.

Input: List of SMILES strings, ISO, list of salts, class number, ERRORLEVEL

Output: List of objects with one object [(SMILES string, error message)] per input SMILES

Options

ISO [TRUE|FALSE]
Determines whether the returned SMILES string contains isomeric labeling (true) or not (false). Default is FALSE.
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

desaltSmiles 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

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