Release Date: 1 February 2008
NamecanonicalizeSmiles - retrieves the canonical SMILES string of a molecule
DescriptioncanonicalizeSmiles parses a list of SMILES and generates the corresponding canonical SMILES 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, 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.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 ValuecanonicalizeSmiles 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 Topicsdt_cansmiles(3) licensing(5)