Daylight v4.9
Release Date: 1 February 2008


canonicalizeSmiles - retrieves the canonical SMILES string of a molecule
or reaction


canonicalizeSmiles 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.
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

canonicalizeSmiles 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

dt_cansmiles(3) licensing(5)