@PublicAPI public class BCUTGenerator extends MDGenerator
BCUT
descriptor.createStatistics, density, freqCount, maxNonEmptyId, maxNonEmptyPercent, minNonEmptyId, minNonEmptyPercent, molCount, sumNonEmptyPercent
Constructor and Description |
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BCUTGenerator()
Creates and initializes a
BCUT descriptor generator object. |
Modifier and Type | Method and Description |
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java.lang.String[] |
generate(Molecule m,
MolecularDescriptor d)
Generates the BCUT descriptors for the given molecule.
|
calcFreqCount, getAverageNonZeroRatio, getBrightestMolId, getDarkestMolId, getDensityCounts, getFrequencyCounts, getMaximumBitRatio, getMinimumBitRatio, getMoleculeCount, setCreateStatistics, updateStatistics
public BCUTGenerator()
BCUT
descriptor generator object.
One such object can be re-used to generate multiple descriptors
consecutively, there is no need to create one BCUTGenerator
instance for each Molecule
object.public java.lang.String[] generate(Molecule m, MolecularDescriptor d) throws MDGeneratorException
BCUT
object is not allocated, the
MolecularDescriptor
provided as a parameter is updated
(thus it has to be allocated and initialized by the client of this
class).generate
in class MDGenerator
m
- molecule for which the BCUT descriptor is createdd
- the BCUT descriptor generatedBCUT
MDGeneratorException
- in the case of any failures to generate
the descriptor