Release Date: 1 February 2008
NamegetProperties - calculates physical properties for molecules
DescriptiongetProperties parses a list of input SMILES and calculates values for a specified list of different properties using a Java-based service with SOAP messaging.
As defined by the WSDL the input/output SOAP messages are as follows. Input: List of SMILES strings, list of properties, SINGLE_PART option, RXNDIFF option, optional SMARTS string for MATCH_COUNT, errorlevel)]
Output: List of objects with one object [(list of computed property values, error message)] per input SMILES
Treats entire input SMILES as a single molecule. Default is FALSE.RXNDIFF [TRUE|FALSE]
Returns the difference between the property values of the product and the reactant. If rxndiff is true, then single_part cannot be false. Default is FALSE.PROPERTIES
ERRORLEVEL [INTEGER]ACCURATE_MASS - Molecular weight in atomic mass units using the the most common isotope of each element ATOM_COUNT - Count of heavy atoms in a molecule AVERAGE_MOL_WEIGHT - Molecular weight based on average atomic weights for naturally occurring element DEPICTION - Planar coordinates for explicit atoms FINGERPRINT - Fingerprint using default parameters FLEXIBILITY - Ratio of rotatable bonds to the total count of bonds FRAGMENT_COUNT - Number of fragments formed by removal of the isolated carbons from the structure HACCEPTOR_COUNT - Number of hydrogen-bond acceptor sites HDONOR_COUNT - Number of hydrogen-bond donor sites MATCH_COUNT - Number of unique matches using a user defined SMARTS MOLAR_VOLUME - Average molar volume based on Schroedinger's method MOL_FORM- Molecular formula in Hill order PARACHLOR - Molar surface tension in dynes per centimeter using McGowan's method PART_COUNT - Number of components POLAR_SURFACE_AREA - Topological polar surface area according to the method of Ertl, Rohde, and Selzer RIGIDITY - Tanimoto similarity value between a molecule and version of itself with rotatable bonds removed RING_COUNT - Number of smallest set of smallest rings ROTBOND_COUNT - Number of rotatable bonds using defined SMARTS pattern STEREOCENTER_COUNT- Number of stereocenters using a particular set of defined SMARTS patterns
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 ValuegetProperties 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 Topicsdayprop(1) licensing(5)