Daylight v4.9
Release Date: 1 February 2008


desaltSmiles - removes salts from a SMILES string


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


Determines whether the returned SMILES string contains isomeric labeling (true) or not (false). Default is FALSE.
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.

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