NEEMP:Examples: Difference between revisions
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;./neemp -m info --atom-types-by ElemBond --sdf-file examples/set01.sdf | ;./neemp -m info --atom-types-by ElemBond --sdf-file examples/set01.sdf | ||
Revision as of 08:52, 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.