Package chemaxon.calculations.bbb
Class BBB
- java.lang.Object
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- chemaxon.calculations.bbb.BBB
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@PublicAPI public class BBB extends Object
BBB score calculator.Scientific paper: https://pubs.acs.org/doi/abs/10.1021/acs.jmedchem.9b01220
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Nested Class Summary
Nested Classes Modifier and Type Class Description static class
BBB.Property
Simple DTO that contains the predicted value, its BBB score and the BBB score multiplied with the corresponding BBB multiplier.
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Method Summary
All Methods Static Methods Instance Methods Concrete Methods Modifier and Type Method Description static BBB
calculate(Molecule molecule)
Calculates the BBB properties and scores of the given Molecule.Map<BBBFunction,BBB.Property>
properties()
Returns the calculated phys-chem properties and scores.double
score()
Calculates the BBB score from properties.
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Method Detail
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properties
public Map<BBBFunction,BBB.Property> properties()
Returns the calculated phys-chem properties and scores.
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score
public double score()
Calculates the BBB score from properties.- Returns:
- the sum of property's multiplied scores
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