Release Date: 1 February 2008
NamegetTautomer - determines tautomers for molecules
DescriptiongetTautomer 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
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 ValuegetTautomer 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.