Daylight v4.9
Release Date: 1 February 2008

Name

getProperties - calculates physical properties for molecules
and reactions

Description

getProperties 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

Options

SINGLE_PART [TRUE|FALSE]
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 
  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
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

getProperties 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

dayprop(1) licensing(5)