Release Date: 1 February 2008
Namedayprop - calculate physical properties for molecules
Unix Synopsisdayprop [options] [infile.tdt [outfile.tdt]]
Descriptiondayprop is a non-interactive program that takes Thor Data Tree (TDT) input containing SMILES and provides output in TDT format. If present, dayprop will read in the input from infile.tdt and write it's output to outfile.tdt. If filenames are not specified Dayprop will read from standard input and write to standard output.
dayproptalk is usually invoked as a program object (see dt_alloc_program(3)), and uses the "talk" protocol for input/output. See the Daylight Properties Package Manual for more information about the program object messages which dayproptalk uses.
If a valid estimate can't be made, dayprop copies the input TDT to its output unaltered.
The PPROP datatype has 4 fields: PPROP<property;result;method;comment>.
OptionsThe following apply to dayprop(1):
Displays command line summary and halts.-DUMP_INDIRECT
Displays English translations of all properties as a TDT list of indirect-references. Format is: $PI<Number;translation>|-VERSION [TRUE]
Displays the version number of the toolkit program.-SINGLE_PART [TRUE|FALSE]
When TRUE, treats the entire input SMILES as a single molecule and computes a single property value. When FALSE, computes a comma separated list of property values for the dot separated components within the input SMILES. The default is FALSE. SMILES as a single molecule. NOTE: -RXNDIFF TRUE can not be used with -SINGLE_PART FALSE option.-RXNDIFF [TRUE|FALSE]
Calculates the difference between the property values of the product and reactant. The default for the RXNDIFF option is FALSE. NOTE: -RXNDIFF TRUE can not be used with -SINGLE_PART FALSE option.-PROPERTY property_flag
Sets the property to be calculated. The following are valid property_flags:-SMARTS smarts_pattern
Defines the user pattern to be used with the MATCH_COUNT property.-PROPID comment
Adds a comment to the comment field in PPROP.
Return ValueReturns 0 to its environment if the program initializes correctly. Returns 1 if initialization fails, e.g. an invalid option or a file that can't be opened.
Daylight Licenseprograms: dayprop
Daylight Theory Manual
Daylight Toolkit Programmer's Guide
Daylight Properties Package Reference Manual