[Cdk-user] H-Bond Donor Descriptor

[lunchbox99 <lun...@tp...>]

Hi all

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I am very new to cdk so please be gentle if this is a stupid question.

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I have been trying to calculate some molecular descriptors using
org.openscience.cdk.qsar.descriptors.molecular.*

When I try to calculate the H-bond donor count for a series of =
molecules, I
get =93zero=94 count for every molecule (where they are not zero).

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The code looks like this:

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HBondDonorCountDescriptor HBD =3D new HBondDonorCountDescriptor();

try {

      DescriptorValue value =3D HBD.calculate(molecule);

      IDescriptorResult result =3D value.getValue();

      System.out.println(((IntegerResult)result).intValue());

} catch (CDKException e) {

            e.printStackTrace();

}

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If I calculate H-bond acceptors or rotatable bond count using the same =
basic
idea, it works perfectly. I also tried the HBD calculator using the cdk
knime workflow and got all zeros for that as well (so I=92m inclined to =
think
it=92s not my code).  The =93molecule=94 atom containers, which are read =
from sdf,
can be converted to smiles and fingerprints generated so I think the
molecules are OK.

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Has anyone tried the HBD count in cdk1.0? Am I doing the HBD count wrong =
in
my code?

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Regards,

lunchbox99


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