Daylight v4.9
Release Date: 1 February 2008

Name

getTautomer - determines tautomers for molecules

Description

getTautomer parses a list of SMILES and returns all of the calculated tautomers using a Java web service with SOAP messaging.

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

Input: List of SMILES strings, ISO, list of options as name-value pairs, ERRORLEVEL

Output: List of objects with one object [(list of tautomeric SMILES strings, 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.
EXHAUSTIVE_SEARCH [TRIE|FALSE] TRUE returns all molecules; FALSE returns a single molecule. Default is FALSE. FULL_RXN [TRUE|FALSE]
TRUE returns the full reaction (default); FALSE returns only the reaction product.
DIRECTION [DX_FORWARD|DX_REVERSE]
Determines whether the transform is performed in the forward or reverse direction. Default is DX_FOWARD.
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

getTautomer 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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