Package chemaxon.descriptors

Class BCUT

  • All Implemented Interfaces:
    chemaxon.license.Licensable, Cloneable
    @PublicAPI
public class BCUT
extends MolecularDescriptor
implements chemaxon.license.Licensable
    Implements BCUT descriptors. Calculates lowest and highest eigenvalues of the original Burden matrix and the three variant introduced by Pearlamn and Smith (ref: R. S. Pearlman and K.M. Smith: Novel Software Tools for Chemical Diversity, Perspectives in Drug Discovery and Design, 9/10/11: 339-353, 1998.) These three variants are: atom charge, atom polarizability and hydrogen bond acceptor/donor properties. The number of lowest and/or highest eigenvalues to be calculated are specified in the corresponding parameter configuration file.
    Since:
    JChem 2.3

    • Field Detail

      • lowestEigenvalues

        protected float[][] lowestEigenvalues

      • highestEigenvalues

        protected float[][] highestEigenvalues

    • Constructor Detail

      • BCUT

        public BCUT()
        Creates a new, empty BCUT descriptor.

      • BCUT

        public BCUT​(BCUTParameters params)
        Creates a new instance according to the parameters.
        Parameters:
        params - configuration parameters

      • BCUT

        public BCUT​(String params)
        Creates a new instance according to the parameters.
        Parameters:
        params - parameter settings

      • BCUT

        public BCUT​(BCUT sd)
        Copy constructor. An identical copy of the BCUT passed is created. The old and the new instances share the same BCUTParameters object.
        Parameters:
        sd - BCUT descriptor to be copied

    • Method Detail

      • clone

        public BCUT clone()
        Creates a new instance with identical internal state.
        Specified by:
        clone in class MolecularDescriptor
        Returns:
        the newly copied object

      • isLicensed

        public boolean isLicensed()
        Returns information about the licensing of the product.
        Specified by:
        isLicensed in interface chemaxon.license.Licensable
        Returns:
        true if the product is correctly licensed

      • setLicenseEnvironment

        public void setLicenseEnvironment​(String env)
        Sets the license environment.
        Specified by:
        setLicenseEnvironment in interface chemaxon.license.Licensable

      • toData

        public byte[] toData()
        Converts a BCUT object into a byte array. This format can be reffered to as an "external representation" since it servers as the data format for storing BCUT descriptors in databases.
        Use the fromData() method to build the BCUT object from this "external" representation.
        Specified by:
        toData in class MolecularDescriptor
        Returns:
        byte array representation of the descriptor object

      • fromData

        public void fromData​(byte[] dbRepr)
        Builds a BCUT descriptor from an external data format, created by a previous call to toData().
        Specified by:
        fromData in class MolecularDescriptor
        Parameters:
        dbRepr - "external" representation of a BCUT object

      • getName

        public String getName()
        Gets the name of the BCUT descriptor object. This name is not the same as the class name: nicer, and more meaningful for end-users too.
        Overrides:
        getName in class MolecularDescriptor
        Returns:
        the nice, external name for BCUT descriptor class objects

      • getShortName

        public String getShortName()
        Gets the short name of the descriptor.
        Overrides:
        getShortName in class MolecularDescriptor
        Returns:
        the short name used in text outputs (tables etc.)

      • getParametersClassName

        public String getParametersClassName()
        Gets the name of the parameters class corresponding to the descriptor.
        Overrides:
        getParametersClassName in class MolecularDescriptor
        Returns:
        the name of the parameters class

      • clear

        public void clear()
        Clears the descriptor, all values are set to zero.

      • getLowestEigenvalue

        public float getLowestEigenvalue​(int desc,
                                 int index)
        Gets the specified lowest eigenvalue.
        Parameters:
        desc - the index of descriptor
        index - the index of one of the lowest eigenvalues to be retrieved (0 is the smallest).
        Returns:
        smallest 'index'-th eigenvalue

      • getHighestEigenvalue

        public float getHighestEigenvalue​(int desc,
                                  int index)
        Gets the specified highest eigenvalue.
        Parameters:
        desc - the index of descriptor
        index - the index of one of the highest eigenvalues to be retrieved (0 is the largest)
        Returns:
        largest 'index'-th eigenvalue

      • toString

        public final String toString()
        Converts the descriptor into a readable string. This is the default external text format of the BCUT descriptor, and it is also the format which is be stored in SDfiles. Lowest eigenvalues are printed first, and they are comma separated. Lowest and highest eigenvalue are separated by a semicolon, which is printed if there is at least one highest eigenvalue calculated (even if no lowest values are needed).
        Specified by:
        toString in class MolecularDescriptor
        Returns:
        string representation of the descriptor

      • toDecimalString

        public final String toDecimalString()
        Converts the BCUT descriptor into a tab separated string.
        Specified by:
        toDecimalString in class MolecularDescriptor
        Returns:
        string representation of the descriptor

      • toFloatArray

        public float[] toFloatArray()
        Creates the float array representation of a BCUT descriptor object.
        Specified by:
        toFloatArray in class MolecularDescriptor
        Returns:
        a float array of the descriptor values

      • fromFloatArray

        public void fromFloatArray​(float[] descr)
        Builds a BCUT descriptor from its float array representation (generated by toFloatArray()). Typically use is hypothesis generation.
        Specified by:
        fromFloatArray in class MolecularDescriptor
        Parameters:
        descr - descriptor represented in a float array

      • getDissimilarityMetrics

        public String[] getDissimilarityMetrics()
        Gets the dissimilarity metric names introduced for this class of MolecularDescriptor.
        Specified by:
        getDissimilarityMetrics in class MolecularDescriptor
        Returns:
        the metrics array

      • getDefaultDissimilarityMetricThresholds

        public float[] getDefaultDissimilarityMetricThresholds()
        Gets the default dissimilarity threshold values for all dissimilarity metrics defined.
        Specified by:
        getDefaultDissimilarityMetricThresholds in class MolecularDescriptor
        Returns:
        array of dissimilarity threshold values

      • getEuclidean

        public final float getEuclidean​(BCUT descr)
        Calculates the Euclidean distance. The dissimilarity coefficient returned ranges from 0 to MAX_FLOAT, this coefficient is not normalized.
        Parameters:
        descr - another descriptor from which the distance is measured
        Returns:
        dissimilarity coefficient

      • getWeightedEuclidean

        public final float getWeightedEuclidean​(BCUT descr)
        Calculates the weighted Euclidean distance. Weights are taken from the associated BCUTParameters object.
        Parameters:
        descr - a descriptor from which the distance is measured
        Returns:
        dissimilarity coefficient

      • getDissimilarity

        public float getDissimilarity​(MolecularDescriptor other)
        Calculates the dissimilarity ratio between two BCUT objects using the current default metric. Default metric is set in the corresponding BCUTParameters object by setCurrentParametrizedMetric( int metricIndex ). In the case of assymetric distances swapping the two descriptors can make big difference.
        Specified by:
        getDissimilarity in class MolecularDescriptor
        Parameters:
        other - a descriptor, to which the dissimilarity ratio is measured
        Returns:
        dissimilarity ratio

      • getAliasNames

        public List<String> getAliasNames()