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NEEMP:Examples

From WebChemistry Wiki

This section shows several use case examples. All of them use only data from examples directory.

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.


Figure 5: Output for the Info mode. For more information on this mode refer to Info mode section.

Example 2

Example 3

Example 4

Example 5

Example 6

Example 7

Example 8

Example 9

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