Daylight v4.9
Release Date: 1 February 2008

Name

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

Description

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

Options

ISO [TRUE|FALSE]
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 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)