Optional Parameters¶

-count¶: Only count the number of pKa states rather than enumerating each of the states. If the -count flag is specified true, then the output file will contain the name of each compound followed by the number states of that molecule. This options writes to a text file or stdout. [default = false]

-max¶: This integer parameter is the maximum number of pKa states which will be enumerated for any single molecule. If a value of zero is passed to this parameter, no limit will be set. [default = 100]

-out¶: Output file of molecules. Both the output file and the -out flag are optional. The second parameter listed with no flag will be automatically mapped to the output file. Unflagged parameters must occur last in the parameter list. If no output is specified at all, output will be written to std::out in SMILES format. Any OpenEye supported molecule format can be used for output. If the -count flag is specified true, then molecular format is no longer relevant to the output file.

-param¶: The argument for this flag is the name of a file containing control parameters. The control parameter file acts to either replace or augment the command line interface. All parameters necessary for program execution may be provided in the control parameter file, although any command given explicitly on the command line will supersede options found in the parameter file. pkatyper generates a new parameter file containing the full set of execution parameters upon every execution. The name of the parameter file written by pkatyper is created by combining the prefix base name with the .parm extension.

-paramfile¶: The filename for the output parameter file can be set with this flag and it overrides -prefix flag for the name of parameter file.

-prefix¶: The argument for this flag defines the prefix to be used for parameter and log files. The parameter and log files will be written to what follows this flag plus the extension .param or .log. [default = pkatyper]