Keywords



Open3DQSAR operations are controlled by a series of keywords, and their relative options. The syntax is very simple; the following example covers all possible cases:

keyword  parameter_1=string_or_numeric_value_1  \
    parameter_2=numeric_value_1,numeric_value_2  \
    parameter_3=numeric_value_1-numeric_value_n  \
    parameter_4=numeric_value_1,numeric_value_2-numeric_value_n,numeric_value_m  \
    parameter_5=filename  \
    parameter_6="filename with spaces"  \
    parameter_7=filename\ with\ spaces


Keywords and parameters are separated by spaces or tabulations; no extra spaces should be inserted (e.g., between parameter and values or inside values) or error messages will be issued. Spaces can be inserted in values (e.g., for filenames containing spaces) only if the whole value is enclosed between quotes; alternatively, spaces can be preceded by a backslash (see example above). Comments can be entered after the # symbol. Line feeds separate one keyword from the one which follows; as in the shell, one may divide parameters belonging to a single keyword by line feeds to improve readability of the scripts if a backslash is inserted before the line feed, as in the example reported above.

Here follows an alphabetic list of all currently available keywords with a brief explanation of their purpose. Clicking on each keyword a more extended explanation will be provided along with all relevant options, examples of use and, when appropriate, details about the implementation and scientific background.


Sitemap
Print version
Contact
Mailing list


Last update:
May 31. 2015 20:39:42

Powered by
CMSimple - CMSimple-Styles


Get Open3DGRID at SourceForge.net. Fast, secure and Free Open Source software downloads



Would you like to align your
dataset? Try Open3DALIGN
Just wish to compute a MIF?
Try Open3DGRID