Hi all,
I have an issue with the ICountFingerprint in CDK.
When I use the created SubstructureFingerprinter to generate IBitFingerprint,
I manage to get the list of patterns that are present in any given query
molecule.
however, when I instead tried to use the ICountFingerprint as in:
IAtomContainer mol =
sp.parseSmiles("CCC(C)C(=O)N(C)C(C)C(=O)OC1CCCCCCC(C)CCC(N)(O)C(CCCC(C)CCCC(CCl)NC(=O)C1)OC");
SubstructureFingerprinter sf = new SubstructureFingerprinter();
ICountFingerprint countFingerprint1 = sf.getCountFingerprint(mol);
ICountFingerprint countFingerprint1 = sf.getCountFingerprint(mol);
The last line causes the following error:
Exception in thread "main" java.lang.UnsupportedOperationException
at
org.openscience.cdk.fingerprint.SubstructureFingerprinter.getCountFingerprint(
SubstructureFingerprinter.java:449)
at wishartlab.biotransformer.utils.StructureSimilarity.main(
StructureSimilarity.java:203)
This also occurs when I create a SubstructureFingerprinter with a custom
array of smarts.
Has anyone encountered this issue? How can I solve it? I am using CDK
1.5.12.
Thanks for the help.
Regards,
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