Release Date: 1 February 2008
NamenormalizeSmiles - normalizes structure using a set of transforms
DescriptionnormalizeSmiles parses a list of SMILES and normalizes the structures based upon a a transform table or an actual list of SMIRKS transforms that is provided as part of the input SOAP message using a Java web service.
In order to utilize a user-provided table instead of the default, the environment variable DY_TRANSFORM_DATA must be set to the location of the new table. If the user-provided table has more than one class listed, then the class number to be used can be specified in the input message. Lastly, if a list of transforms is provided with the input message, then this list is used in place of either the default or user-provided table. In this case, the direction (forward/reverse) to be used for the transformation is specified in input message.
As defined by the WSDL the input/output SOAP messages are as follows.
Input: List of SMILES strings, list of SMIRKS transforms, ISO, transform direction, class number, 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 ValuenormalizeSmiles 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.