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Modify the function according to this test
@Test void testFingerprint() throws Exception { IFingerprinter printer = new PubchemFingerprinter(DefaultChemObjectBuilder.getInstance()); CDKHydrogenAdder adder = CDKHydrogenAdder.getInstance(DefaultChemObjectBuilder.getInstance()); IAtomContainer mol1 = parser.parseSmiles("c1ccccc1CCc1ccccc1"); IAtomContainer mol2 = parser.parseSmiles("c1ccccc1CC"); AtomContainerManipulator.percieveAtomTypesAndConfigureAtoms(mol1); AtomContainerManipulator.percieveAtomTypesAndConfigureAtoms(mol2); adder.addImplicitHydrogens(mol1); adder.addImplicitHydrogens(mol2); AtomContainerManipulator.convertImplicitToExplicitHydrogens(mol1); AtomContainerManipulator.convertImplicitToExplicitHydrogens(mol2); //aromaticity model is constructed from electron donation model and cycle finder Aromaticity tmpAromaticity = new Aromaticity(ElectronDonation.cdk(), Cycles.cdkAromaticSet()); tmpAromaticity.apply(mol1); tmpAromaticity.apply(mol2); BitSet bs1 = printer.getBitFingerprint(mol1).asBitSet(); BitSet bs2 = printer.getBitFingerprint(mol2).asBitSet(); Assertions.assertEquals(881, printer.getSize()); Assertions.assertFalse(FingerprinterTool.isSubset(bs1, bs2), "c1ccccc1CC was detected as a subset of c1ccccc1CCc1ccccc1"); }
The text was updated successfully, but these errors were encountered:
fix: Documentation, CIP, 3D Mol #236,#237,#238 and #239
b637d0e
Merge pull request #240 from Steinbeck-Lab/dev-kohulan
22eadf9
Kohulan
Successfully merging a pull request may close this issue.
Modify the function according to this test
The text was updated successfully, but these errors were encountered: