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NEEMP:Examples

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Revision as of 10:12, 30 May 2016 by Francesco (talk | contribs) (→Example 1)

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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.

Figure 5: Information on training set examples/set01.sdf. NB: Information about the execution time and the percentage of loaded molecules is issued as well.

Example 2

Example 3

Example 4

Example 5

Example 6

Example 7

Example 8

Example 9

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