NEEMP:Examples: Difference between revisions
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This section shows several use case examples. All of them use only data from ''examples'' directory. | 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 [[NEEMP:Options | here]]. | |||
=Example 1 - Info mode= | =Example 1 - Info mode= | ||
Revision as of 10:29, 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.
