Required Parameters

-in

File containing one or more molecules from which pKa normalization will be done. An input file is required, but the -in flag is optional. The first parameter listed with no flag will be automatically mapped to the input file. Unflagged parameters must occur last in the parameter list. Any OpenEye supported molecule format can be used for input.

-out

File for writing output. An output file is required, but the -out flag is optional. The second parameter listed with no flag will be automatically mapped to the input file. Unflagged parameters must occur last in the parameter list. Any OpenEye supported molecule format can be used for output but .smi or .ism is recommended.