Daylight v4.9
Release Date: 1 February 2008


cmr - calculate Molar refractivity for molecules

Unix Synopsis

cmr [options] [infile.tdt [outfile.tdt]]


cmr takes TDTs (THOR Data Trees) as input, estimates molar refractivity for the molecule, adds a cmr datatype to the datatree, then writes the TDT to its output.

The cmr datatype has 3 fields: CR<result;errlev;version>.

cmr writes to standard output if second argument is missing. cmr reads from standard input if no arguments are given.

cmrtalk is usually invoked as a program object (see dt_alloc_program(3)), and uses the "talk" protocol for input/output.

(Note: cmr(1) and cmrtalk(1) are actually linked to the same executable file. The program looks at its own name to decide what to do. "Talk" behavior can be forced via "cmr -PIPETALK TRUE".)

If a valid estimate of the molar refractivity can't be made, cmr copies the input TDT to its output unaltered.


The cmrtalk(1) program takes no command-line options. The following apply to cmr(1):


Displays command line summary and halts.
Displays English translations of all possible cmr errors as a TDT list of indirect-references. Format is: $I<-{errorlevel}R;{translation}>|
For TDT output, suppresses any output above the given ERROR_LEVEL threshold. The default is '999', eg. all results are shown.
Displays the version number of the cmr program and the version of the Biobyte algorithm.

Return Value

Returns 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. Note that zero is returned even if no logP values are computed or errors are encountered during the computation for particular structures.



Daylight License

programs: cmr

Related Topics

clogp(1) xvpcmodels(1) licensing(5)
Daylight Theory Manual
PCModels 4.x User's Guide


None known.