NEEMP:Examples: Difference between revisions
Created page with " This section shows several use case examples. All of them use only data from ''examples'' directory. =Example 1= =Example 2= =Example 3= =Example 4= =Example 5= =Exampl..." |
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=Example 1= | =Example 1= | ||
;./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= | =Example 2= | ||
Revision as of 08:45, 30 May 2016
This section shows several use case examples. All of them use only data from examples directory.
Example 1
- ./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.