open3dqsar [OPTION...]Open3DQSAR can be operated both interactively (i.e., entering commands from a shell-like prompt supporting full command-line editing, TAB completion for filenames and history) or by means of a script. The script can be either read from a file (using the
-i <filein> Input is read from <filein>
-o <fileout> Output is written to <fileout>
-p Input is piped through standard input
--term default terminal colors are used; a new CMD window is not spawned on start (Windows only)
--usage Give a short usage message
-V, --version Print program version
-ioption) or from standard input (
-poption). By default, output is printed on standard output; the
-ooption allows redirection to a file. If an interactive session is running, output is also printed in the shell window, no matter if the
-ooption is set or not.
The behaviour of the command parser is a bit different according to the kind of session which has been chosen through the command-line switches. If input is being read from a file with the
-ioption, the script is first checked for consistency in order to spot out syntax errors at an early stage, i.e. before wasting time in computations which will fail after a number of keywords. This check is not performed when Open3DQSAR is run interactively (it would not make sense, since commands are entered one by one). However, in this case, most errors which would terminate a batch script do not cause Open3DQSAR to quit, allowing the prosecution of the interactive session. Finally, when command are piped through standard input, the consistency check is not performed and all errors terminate the program. This latter operation mode is intended for driving Open3DQSAR by piping commands from an external program.
A simple double-click on the program icon (Windows, Mac OS X) by default starts an interactive session with no output redirection.
You are encouraged to subscribe to the Open3DQSAR mailing list and to post your questions, suggestions, bug reports etc. to the address firstname.lastname@example.org