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    Hi, there is a CDK implementation of principal moment of inertia descriptor:


    org.openscience.cdk.qsar.descriptors.molecular.MomentOfInertiaDescriptor


    This is a piece of code (any 3D input file):


    MomentOfInertiaDescriptor descriptor = new MomentOfInertiaDescriptor();

    IMolecule m = null;

    IteratingMDLReader reader = new IteratingMDLReader(

    new FileReader(new File( "MMsInc_STRUCTURES.sdf)), 

    NoNotificationChemObjectBuilder.getInstance() );


    while (reader.hasNext()) {

    m = (IMolecule) reader.next();

    DoubleArrayResult retval = (DoubleArrayResult) descriptor.calculate(m).getValue();

    System.out.println( m.getProperty("cdk:Title") + " " + retval);    

    }



    Matteo Floris

  • Version 2

    Current | Previous

    Hi, there is a CDK implementation of principal moment of inertia descriptor:


    org.openscience.cdk.qsar.descriptors.molecular.MomentOfInertiaDescriptor


    This is a piece of code:

    <pre>

    MomentOfInertiaDescriptor descriptor = new MomentOfInertiaDescriptor();

    IMolecule m = null;

    IteratingMDLReader reader = new IteratingMDLReader(

    new FileReader(new File( "MMsInc_STRUCTURES.sdf)), 

    NoNotificationChemObjectBuilder.getInstance() );


    while (reader.hasNext()) {

    m = (IMolecule) reader.next();

    DoubleArrayResult retval = (DoubleArrayResult) descriptor.calculate(m).getValue();

    System.out.println( m.getProperty("cdk:Title") + " " + retval);    

    }

    </pre>

    Matteo Floris

  • Version 1

    Current | Previous

    Hi, there is a CDK implementation of principal moment of inertia descriptor:


    org.openscience.cdk.qsar.descriptors.molecular.MomentOfInertiaDescriptor

    Matteo Floris

  • Version 0

    Current

    Hi, there is a CDK implementation of principal moment of inertia descriptor:


    org.openscience.cdk.qsar.descriptors.molecular.MomentOfInertiaDescriptor

    Matteo Floris

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