Release Date: 1 February 2008
NamegetClogp - calculates logp and mr for molecules
Descriptionparses a list of SMILES and calculates the both the logarithm of the computed octanol-water partition coefficient (clogp) and molar refractivity (cmr) for each input SMILES using a Java-based web service with SOAP messaging.
As defined by the WSDL the input/output SOAP messages are as follows.
Input: List of SMILES strings, ERRORLEVEL
Output: List of objects with one object [(clogp result string, cmr result string, error message)] per input SMILES
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 ValuegetClogp 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 Topicsclogp(1) cmr(1) licensing(5)