NEEMP:Examples: Difference between revisions
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[[File:info_mode.png | thumb | 400px | center | '''''Figure 5:''''' Output for the ''Info mode''. For more information on this mode refer to [[NEEMP:Modes#Info (-m info) | Info mode]] section.]] | [[File:info_mode.png | thumb | 400px | center | '''''Figure 5:''''' Output for the ''Info mode''. For more information on this mode refer to [[NEEMP:Modes#Info (-m info) | Info mode]] section.]] | ||
=Example 2= | =Example 2 - Cover mode= | ||
;./neemp -m cover -sdf-file examples/set02.sdf --par-file examples/Element.par --atom-types-by Element | ;./neemp -m cover -sdf-file examples/set02.sdf --par-file examples/Element.par --atom-types-by Element | ||
Revision as of 11:05, 30 May 2016
This section shows several use case examples. All of them use only data from examples directory.
NB: NEEMP is case-sensitive. Please follow carefully this section for insight on the correct syntax. Additional information can be found here.
Example 1 - Info mode
- ./neemp -m info --atom-types-by ElemBond --sdf-file examples/set01.sdf
- Prints information about training set, group atoms according to chemical element and bond order.
Example 2 - Cover mode
- ./neemp -m cover -sdf-file examples/set02.sdf --par-file examples/Element.par --atom-types-by Element
- Calculate coverage of supplied EEM parameters and molecules set.
