NEEMP:UserManual

NEEMP is the first freely available software for EEM parametrization, EEM charges validation and EEM charges calculation. This Wiki page is intended to guide the user through NEEMP functionalities, providing complete but simple descriptions of the software features and helpful examples on its usage.

For a more detailed and thorough description of NEEMP's methods and implementation we refer the user to the links at the bottom of this page ( References).

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Modes

1. Calculation mode
2. Parametrization mode
   1. Linear Regression
   2. Guided Minimization
3. Validation mode
   1. Coverage validation
   2. Quality validation

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Used file formats

1. SDF file
2. CHG file
3. PAR file

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Examples

1. Example 1 - Training set information
2. Example 2 - Coverage validation
3. Example 3 - Calculation mode
4. Example 4 - Quality validation
5. Example 5 - Parametrization mode
6. Example 6 - Parametrization mode k search
7. Example 7 - Parametrization mode simple discard
8. Example 8 - Parametrization mode GM

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