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.

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Modes

1. Calculation mode
2. Parametrization mode
   1. Linear Regression (LR)
   2. Differential Evolution + Minimization (DE-MIN)
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 - Calculation mode
3. Example 3 - Parametrization mode
4. Example 4 - Parametrization mode k search
5. Example 5 - Parametrization mode simple discard
6. Example 6 - Parametrization mode DE-MIN
7. Example 7 - Coverage validation
8. Example 8 - Quality validation

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