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9a864f4238
* Changes to use SubstanceGroups in Java * Forgot to add SWIG file * Java test for SubstanceGroup wrappers * Added RDKit boilerplate
60 lines
2.0 KiB
Java
60 lines
2.0 KiB
Java
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//
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// Created by Gareth Jones on 6/1/2020.
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//
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// Copyright 2020 Schrodinger, Inc
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// @@ All Rights Reserved @@
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// This file is part of the RDKit.
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// The contents are covered by the terms of the BSD license
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// which is included in the file license.txt, found at the root
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// of the RDKit source tree.
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package org.RDKit;
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import static org.junit.Assert.*;
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import org.junit.Test;
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public class TautomerQueryTests extends GraphMolTest {
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@Test
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public void basicOperations() {
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RWMol mol = RWMol.MolFromSmiles("O=C1CCCCC1");
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TautomerQuery tautomerQuery = TautomerQuery.fromMol(mol);
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assertEquals(2, tautomerQuery.getTautomers().size());
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Sizet_Vect modifiedAtoms = tautomerQuery.getModifiedAtoms();
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assertEquals(3, modifiedAtoms.size());
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RWMol target = RWMol.MolFromSmiles("OC1=CCCC(CC)C1");
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boolean match = tautomerQuery.isSubstructOf(target);
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assertTrue(match);
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Match_Vect_Vect allMatches = tautomerQuery.substructOf(target);
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assertEquals(1, allMatches.size());
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Match_Vect atomMatches = allMatches.get(0);
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assertEquals(7, atomMatches.size());
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SubstructMatchParameters params = new SubstructMatchParameters();
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ROMol_Vect matchingTautomers = new ROMol_Vect();
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allMatches = tautomerQuery.substructOf(target, params, matchingTautomers);
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assertEquals(1, allMatches.size());
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assertEquals(1, matchingTautomers.size());
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match = target.hasSubstructMatch(matchingTautomers.get(0));
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assertTrue(match);
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ExplicitBitVect tautomerFingerprint = tautomerQuery.patternFingerprintTemplate();
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ExplicitBitVect targetFingerprint = TautomerQuery.patternFingerprintTarget(target);
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boolean matchingFingerprints = RDKFuncs.AllProbeBitsMatch(tautomerFingerprint, targetFingerprint);
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assertTrue(matchingFingerprints);
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tautomerFingerprint.delete();
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targetFingerprint.delete();
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}
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public static void main(String args[]) {
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org.junit.runner.JUnitCore.main("org.RDKit.TautomerQueryTests");
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}
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}
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