Daylight v4.9
Release Date: 1 February 2008

Name

getClogp - calculates logp and mr for molecules

Description

parses 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

Options

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

getClogp 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

clogp(1) cmr(1) licensing(5)