Hi all
I am very new to cdk so please be gentle if this is a stupid question.
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 “zero” count for every molecule (where they are not zero).
The code looks like this:
HBondDonorCountDescriptor HBD = new HBondDonorCountDescriptor();
try {
DescriptorValue value = HBD.calculate(molecule);
IDescriptorResult result = value.getValue();
System.out.println(((IntegerResult)result).intValue());
} catch (CDKException e) {
e.printStackTrace();
}
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’m inclined to think
it’s not my code). The “molecule” atom containers, which are read from sdf,
can be converted to smiles and fingerprints generated so I think the
molecules are OK.
Has anyone tried the HBD count in cdk1.0? Am I doing the HBD count wrong in
my code?
Regards,
lunchbox99
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