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
   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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